2-(1-bromoethyl)-6-(3-methoxyphenyl)-N-pyridin-3-ylpyrimidin-4-amine;[2-ethyl-6-(3-methoxyphenyl)-1,4-dihydropyrimidin-4-yl] trifluoromethanesulfonate;ethyl 3-(3-methoxyphenyl)-3-oxopropanoate;2-ethyl-6-(3-methoxyphenyl)-N-pyridin-3-ylpyrimidin-4-amine;2-ethyl-4-(3-methoxyphenyl)-1H-pyrimidin-6-one;6-(3-methoxyphenyl)-2-(1-morpholin-4-ylethyl)-N-pyridin-3-ylpyrimidin-4-amine;propanimidamide;pyridin-3-amine

C105H117BrF3N21O14S — CID 158670245

IUPAC2-(1-bromoethyl)-6-(3-methoxyphenyl)-N-pyridin-3-ylpyrimidin-4-amine;[2-ethyl-6-(3-methoxyphenyl)-1,4-dihydropyrimidin-4-yl] trifluoromethanesulfonate;ethyl 3-(3-methoxyphenyl)-3-oxopropanoate;2-ethyl-6-(3-methoxyphenyl)-N-pyridin-3-ylpyrimidin-4-amine;2-ethyl-4-(3-methoxyphenyl)-1H-pyrimidin-6-one;6-(3-methoxyphenyl)-2-(1-morpholin-4-ylethyl)-N-pyridin-3-ylpyrimidin-4-amine;propanimidamide;pyridin-3-amine
SMILESCCC1=NC(OS(=O)(=O)C(F)(F)F)C=C(c2cccc(OC)c2)N1.CCOC(=O)CC(=O)c1cccc(OC)c1.CCc1nc(-c2cccc(OC)c2)cc(=O)[nH]1.CCc1nc(Nc2cccnc2)cc(-c2cccc(OC)c2)n1.COc1cccc(-c2cc(Nc3cccnc3)nc(C(C)Br)n2)c1.COc1cccc(-c2cc(Nc3cccnc3)nc(C(C)N3CCOCC3)n2)c1.Nc1cccnc1.[H]/N=C(/N)CC
InChIInChI=1S/C22H25N5O2.C18H17BrN4O.C18H18N4O.C14H15F3N2O4S.C13H14N2O2.C12H14O4.C5H6N2.C3H8N2/c1-16(27-9-11-29-12-10-27)22-25-20(17-5-3-7-19(13-17)28-2)14-21(26-22)24-18-6-4-8-23-15-18;1-12(19)18-22-16(13-5-3-7-15(9-13)24-2)10-17(23-18)21-14-6-4-8-20-11-14;1-3-17-21-16(13-6-4-8-15(10-13)23-2)11-18(22-17)20-14-7-5-9-19-12-14;1-3-12-18-11(9-5-4-6-10(7-9)22-2)8-13(19-12)23-24(20,21)14(15,16)17;1-3-12-14-11(8-13(16)15-12)9-5-4-6-10(7-9)17-2;1-3-16-12(14)8-11(13)9-5-4-6-10(7-9)15-2;6-5-2-1-3-7-4-5;1-2-3(4)5/h3-8,13-16H,9-12H2,1-2H3,(H,24,25,26);3-12H,1-2H3,(H,21,22,23);4-12H,3H2,1-2H3,(H,20,21,22);4-8,13H,3H2,1-2H3,(H,18,19);4-8H,3H2,1-2H3,(H,14,15,16);4-7H,3,8H2,1-2H3;1-4H,6H2;2H2,1H3,(H3,4,5)
InChIKeyIDVZWWRVXBBPMW-UHFFFAOYSA-N
MW2066.19 g/mol
LogP19.76
Rot. Bonds30

About 2-(1-bromoethyl)-6-(3-methoxyphenyl)-N-pyridin-3-ylpyrimidin-4-amine;[2-ethyl-6-(3-methoxyphenyl)-1,4-dihydropyrimidin-4-yl] trifluoromethanesulfonate;ethyl 3-(3-methoxyphenyl)-3-oxopropanoate;2-ethyl-6-(3-methoxyphenyl)-N-pyridin-3-ylpyrimidin-4-amine;2-ethyl-4-(3-methoxyphenyl)-1H-pyrimidin-6-one;6-(3-methoxyphenyl)-2-(1-morpholin-4-ylethyl)-N-pyridin-3-ylpyrimidin-4-amine;propanimidamide;pyridin-3-amine

2-(1-bromoethyl)-6-(3-methoxyphenyl)-N-pyridin-3-ylpyrimidin-4-amine;[2-ethyl-6-(3-methoxyphenyl)-1,4-dihydropyrimidin-4-yl] trifluoromethanesulfonate;ethyl 3-(3-methoxyphenyl)-3-oxopropanoate;2-ethyl-6-(3-methoxyphenyl)-N-pyridin-3-ylpyrimidin-4-amine;2-ethyl-4-(3-methoxyphenyl)-1H-pyrimidin-6-one;6-(3-methoxyphenyl)-2-(1-morpholin-4-ylethyl)-N-pyridin-3-ylpyrimidin-4-amine;propanimidamide;pyridin-3-amine (PubChem CID 158670245) has the molecular formula C105H117BrF3N21O14S and a molecular weight of 2066.19 g/mol. Its IUPAC name is 2-(1-bromoethyl)-6-(3-methoxyphenyl)-N-pyridin-3-ylpyrimidin-4-amine;[2-ethyl-6-(3-methoxyphenyl)-1,4-dihydropyrimidin-4-yl] trifluoromethanesulfonate;ethyl 3-(3-methoxyphenyl)-3-oxopropanoate;2-ethyl-6-(3-methoxyphenyl)-N-pyridin-3-ylpyrimidin-4-amine;2-ethyl-4-(3-methoxyphenyl)-1H-pyrimidin-6-one;6-(3-methoxyphenyl)-2-(1-morpholin-4-ylethyl)-N-pyridin-3-ylpyrimidin-4-amine;propanimidamide;pyridin-3-amine.

Molecular Properties

Compound Name2-(1-bromoethyl)-6-(3-methoxyphenyl)-N-pyridin-3-ylpyrimidin-4-amine;[2-ethyl-6-(3-methoxyphenyl)-1,4-dihydropyrimidin-4-yl] trifluoromethanesulfonate;ethyl 3-(3-methoxyphenyl)-3-oxopropanoate;2-ethyl-6-(3-methoxyphenyl)-N-pyridin-3-ylpyrimidin-4-amine;2-ethyl-4-(3-methoxyphenyl)-1H-pyrimidin-6-one;6-(3-methoxyphenyl)-2-(1-morpholin-4-ylethyl)-N-pyridin-3-ylpyrimidin-4-amine;propanimidamide;pyridin-3-amine
PubChem CID158670245
Molecular FormulaC105H117BrF3N21O14S
Molecular Weight2066.19 g/mol
Exact Mass2063.79
IUPAC Name2-(1-bromoethyl)-6-(3-methoxyphenyl)-N-pyridin-3-ylpyrimidin-4-amine;[2-ethyl-6-(3-methoxyphenyl)-1,4-dihydropyrimidin-4-yl] trifluoromethanesulfonate;ethyl 3-(3-methoxyphenyl)-3-oxopropanoate;2-ethyl-6-(3-methoxyphenyl)-N-pyridin-3-ylpyrimidin-4-amine;2-ethyl-4-(3-methoxyphenyl)-1H-pyrimidin-6-one;6-(3-methoxyphenyl)-2-(1-morpholin-4-ylethyl)-N-pyridin-3-ylpyrimidin-4-amine;propanimidamide;pyridin-3-amine
SMILESCCC1=NC(OS(=O)(=O)C(F)(F)F)C=C(c2cccc(OC)c2)N1.CCOC(=O)CC(=O)c1cccc(OC)c1.CCc1nc(-c2cccc(OC)c2)cc(=O)[nH]1.CCc1nc(Nc2cccnc2)cc(-c2cccc(OC)c2)n1.COc1cccc(-c2cc(Nc3cccnc3)nc(C(C)Br)n2)c1.COc1cccc(-c2cc(Nc3cccnc3)nc(C(C)N3CCOCC3)n2)c1.Nc1cccnc1.[H]/N=C(/N)CC
InChIInChI=1S/C22H25N5O2.C18H17BrN4O.C18H18N4O.C14H15F3N2O4S.C13H14N2O2.C12H14O4.C5H6N2.C3H8N2/c1-16(27-9-11-29-12-10-27)22-25-20(17-5-3-7-19(13-17)28-2)14-21(26-22)24-18-6-4-8-23-15-18;1-12(19)18-22-16(13-5-3-7-15(9-13)24-2)10-17(23-18)21-14-6-4-8-20-11-14;1-3-17-21-16(13-6-4-8-15(10-13)23-2)11-18(22-17)20-14-7-5-9-19-12-14;1-3-12-18-11(9-5-4-6-10(7-9)22-2)8-13(19-12)23-24(20,21)14(15,16)17;1-3-12-14-11(8-13(16)15-12)9-5-4-6-10(7-9)17-2;1-3-16-12(14)8-11(13)9-5-4-6-10(7-9)15-2;6-5-2-1-3-7-4-5;1-2-3(4)5/h3-8,13-16H,9-12H2,1-2H3,(H,24,25,26);3-12H,1-2H3,(H,21,22,23);4-12H,3H2,1-2H3,(H,20,21,22);4-8,13H,3H2,1-2H3,(H,18,19);4-8H,3H2,1-2H3,(H,14,15,16);4-7H,3,8H2,1-2H3;1-4H,6H2;2H2,1H3,(H3,4,5)
InChIKeyIDVZWWRVXBBPMW-UHFFFAOYSA-N
XLogP19.76
TPSA465.61 Ų
H-Bond Donors8
H-Bond Acceptors33
Rotatable Bonds30
Heavy Atoms145
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002066.19
LogP ≤ 519.76
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-(1-bromoethyl)-6-(3-methoxyphenyl)-N-pyridin-3-ylpyrimidin-4-amine;[2-ethyl-6-(3-methoxyphenyl)-1,4-dihydropyrimidin-4-yl] trifluoromethanesulfonate;ethyl 3-(3-methoxyphenyl)-3-oxopropanoate;2-ethyl-6-(3-methoxyphenyl)-N-pyridin-3-ylpyrimidin-4-amine;2-ethyl-4-(3-methoxyphenyl)-1H-pyrimidin-6-one;6-(3-methoxyphenyl)-2-(1-morpholin-4-ylethyl)-N-pyridin-3-ylpyrimidin-4-amine;propanimidamide;pyridin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1-bromoethyl)-6-(3-methoxyphenyl)-N-pyridin-3-ylpyrimidin-4-amine;[2-ethyl-6-(3-methoxyphenyl)-1,4-dihydropyrimidin-4-yl] trifluoromethanesulfonate;ethyl 3-(3-methoxyphenyl)-3-oxopropanoate;2-ethyl-6-(3-methoxyphenyl)-N-pyridin-3-ylpyrimidin-4-amine;2-ethyl-4-(3-methoxyphenyl)-1H-pyrimidin-6-one;6-(3-methoxyphenyl)-2-(1-morpholin-4-ylethyl)-N-pyridin-3-ylpyrimidin-4-amine;propanimidamide;pyridin-3-amine?
The IUPAC name of 2-(1-bromoethyl)-6-(3-methoxyphenyl)-N-pyridin-3-ylpyrimidin-4-amine;[2-ethyl-6-(3-methoxyphenyl)-1,4-dihydropyrimidin-4-yl] trifluoromethanesulfonate;ethyl 3-(3-methoxyphenyl)-3-oxopropanoate;2-ethyl-6-(3-methoxyphenyl)-N-pyridin-3-ylpyrimidin-4-amine;2-ethyl-4-(3-methoxyphenyl)-1H-pyrimidin-6-one;6-(3-methoxyphenyl)-2-(1-morpholin-4-ylethyl)-N-pyridin-3-ylpyrimidin-4-amine;propanimidamide;pyridin-3-amine (CID 158670245) is 2-(1-bromoethyl)-6-(3-methoxyphenyl)-N-pyridin-3-ylpyrimidin-4-amine;[2-ethyl-6-(3-methoxyphenyl)-1,4-dihydropyrimidin-4-yl] trifluoromethanesulfonate;ethyl 3-(3-methoxyphenyl)-3-oxopropanoate;2-ethyl-6-(3-methoxyphenyl)-N-pyridin-3-ylpyrimidin-4-amine;2-ethyl-4-(3-methoxyphenyl)-1H-pyrimidin-6-one;6-(3-methoxyphenyl)-2-(1-morpholin-4-ylethyl)-N-pyridin-3-ylpyrimidin-4-amine;propanimidamide;pyridin-3-amine.
What is the SMILES notation for 2-(1-bromoethyl)-6-(3-methoxyphenyl)-N-pyridin-3-ylpyrimidin-4-amine;[2-ethyl-6-(3-methoxyphenyl)-1,4-dihydropyrimidin-4-yl] trifluoromethanesulfonate;ethyl 3-(3-methoxyphenyl)-3-oxopropanoate;2-ethyl-6-(3-methoxyphenyl)-N-pyridin-3-ylpyrimidin-4-amine;2-ethyl-4-(3-methoxyphenyl)-1H-pyrimidin-6-one;6-(3-methoxyphenyl)-2-(1-morpholin-4-ylethyl)-N-pyridin-3-ylpyrimidin-4-amine;propanimidamide;pyridin-3-amine?
The canonical SMILES for 2-(1-bromoethyl)-6-(3-methoxyphenyl)-N-pyridin-3-ylpyrimidin-4-amine;[2-ethyl-6-(3-methoxyphenyl)-1,4-dihydropyrimidin-4-yl] trifluoromethanesulfonate;ethyl 3-(3-methoxyphenyl)-3-oxopropanoate;2-ethyl-6-(3-methoxyphenyl)-N-pyridin-3-ylpyrimidin-4-amine;2-ethyl-4-(3-methoxyphenyl)-1H-pyrimidin-6-one;6-(3-methoxyphenyl)-2-(1-morpholin-4-ylethyl)-N-pyridin-3-ylpyrimidin-4-amine;propanimidamide;pyridin-3-amine is CCC1=NC(OS(=O)(=O)C(F)(F)F)C=C(c2cccc(OC)c2)N1.CCOC(=O)CC(=O)c1cccc(OC)c1.CCc1nc(-c2cccc(OC)c2)cc(=O)[nH]1.CCc1nc(Nc2cccnc2)cc(-c2cccc(OC)c2)n1.COc1cccc(-c2cc(Nc3cccnc3)nc(C(C)Br)n2)c1.COc1cccc(-c2cc(Nc3cccnc3)nc(C(C)N3CCOCC3)n2)c1.Nc1cccnc1.[H]/N=C(/N)CC.
What is the InChIKey of 2-(1-bromoethyl)-6-(3-methoxyphenyl)-N-pyridin-3-ylpyrimidin-4-amine;[2-ethyl-6-(3-methoxyphenyl)-1,4-dihydropyrimidin-4-yl] trifluoromethanesulfonate;ethyl 3-(3-methoxyphenyl)-3-oxopropanoate;2-ethyl-6-(3-methoxyphenyl)-N-pyridin-3-ylpyrimidin-4-amine;2-ethyl-4-(3-methoxyphenyl)-1H-pyrimidin-6-one;6-(3-methoxyphenyl)-2-(1-morpholin-4-ylethyl)-N-pyridin-3-ylpyrimidin-4-amine;propanimidamide;pyridin-3-amine?
The InChIKey is IDVZWWRVXBBPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2.C18H17BrN4O.C18H18N4O.C14H15F3N2O4S.C13H14N2O2.C12H14O4.C5H6N2.C3H8N2/c1-16(27-9-11-29-12-10-27)22-25-20(17-5-3-7-19(13-17)28-2)14-21(26-22)24-18-6-4-8-23-15-18;1-12(19)18-22-16(13-5-3-7-15(9-13)24-2)10-17(23-18)21-14-6-4-8-20-11-14;1-3-17-21-16(13-6-4-8-15(10-13)23-2)11-18(22-17)20-14-7-5-9-19-12-14;1-3-12-18-11(9-5-4-6-10(7-9)22-2)8-13(19-12)23-24(20,21)14(15,16)17;1-3-12-14-11(8-13(16)15-12)9-5-4-6-10(7-9)17-2;1-3-16-12(14)8-11(13)9-5-4-6-10(7-9)15-2;6-5-2-1-3-7-4-5;1-2-3(4)5/h3-8,13-16H,9-12H2,1-2H3,(H,24,25,26);3-12H,1-2H3,(H,21,22,23);4-12H,3H2,1-2H3,(H,20,21,22);4-8,13H,3H2,1-2H3,(H,18,19);4-8H,3H2,1-2H3,(H,14,15,16);4-7H,3,8H2,1-2H3;1-4H,6H2;2H2,1H3,(H3,4,5).
What are the key properties of 2-(1-bromoethyl)-6-(3-methoxyphenyl)-N-pyridin-3-ylpyrimidin-4-amine;[2-ethyl-6-(3-methoxyphenyl)-1,4-dihydropyrimidin-4-yl] trifluoromethanesulfonate;ethyl 3-(3-methoxyphenyl)-3-oxopropanoate;2-ethyl-6-(3-methoxyphenyl)-N-pyridin-3-ylpyrimidin-4-amine;2-ethyl-4-(3-methoxyphenyl)-1H-pyrimidin-6-one;6-(3-methoxyphenyl)-2-(1-morpholin-4-ylethyl)-N-pyridin-3-ylpyrimidin-4-amine;propanimidamide;pyridin-3-amine?
2-(1-bromoethyl)-6-(3-methoxyphenyl)-N-pyridin-3-ylpyrimidin-4-amine;[2-ethyl-6-(3-methoxyphenyl)-1,4-dihydropyrimidin-4-yl] trifluoromethanesulfonate;ethyl 3-(3-methoxyphenyl)-3-oxopropanoate;2-ethyl-6-(3-methoxyphenyl)-N-pyridin-3-ylpyrimidin-4-amine;2-ethyl-4-(3-methoxyphenyl)-1H-pyrimidin-6-one;6-(3-methoxyphenyl)-2-(1-morpholin-4-ylethyl)-N-pyridin-3-ylpyrimidin-4-amine;propanimidamide;pyridin-3-amine has a molecular weight of 2066.19 g/mol, XLogP of 19.76, 30 rotatable bonds, 8 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromoethyl)-6-(3-methoxyphenyl)-N-pyridin-3-ylpyrimidin-4-amine;[2-ethyl-6-(3-methoxyphenyl)-1,4-dihydropyrimidin-4-yl] trifluoromethanesulfonate;ethyl 3-(3-methoxyphenyl)-3-oxopropanoate;2-ethyl-6-(3-methoxyphenyl)-N-pyridin-3-ylpyrimidin-4-amine;2-ethyl-4-(3-methoxyphenyl)-1H-pyrimidin-6-one;6-(3-methoxyphenyl)-2-(1-morpholin-4-ylethyl)-N-pyridin-3-ylpyrimidin-4-amine;propanimidamide;pyridin-3-amine is sourced from PubChem (CID 158670245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).