sodium;4-chloro-3-fluorobenzenecarboximidamide;3-[2-(4-chloro-3-fluorophenyl)-6-(3-methoxyphenyl)pyrimidin-4-yl]propanoate;ethyl 3-[6-chloro-2-(4-chloro-3-fluorophenyl)pyrimidin-4-yl]propanoate;ethyl 3-[2-(4-chloro-3-fluorophenyl)-6-(3-methoxyphenyl)pyrimidin-4-yl]propanoate;ethyl 3-[2-(4-chloro-3-fluorophenyl)-6-oxo-1H-pyrimidin-4-yl]propanoate;hydrochloride

C79H69Cl7F5N10NaO11 — CID 160699051

IUPACsodium;4-chloro-3-fluorobenzenecarboximidamide;3-[2-(4-chloro-3-fluorophenyl)-6-(3-methoxyphenyl)pyrimidin-4-yl]propanoate;ethyl 3-[6-chloro-2-(4-chloro-3-fluorophenyl)pyrimidin-4-yl]propanoate;ethyl 3-[2-(4-chloro-3-fluorophenyl)-6-(3-methoxyphenyl)pyrimidin-4-yl]propanoate;ethyl 3-[2-(4-chloro-3-fluorophenyl)-6-oxo-1H-pyrimidin-4-yl]propanoate;hydrochloride
SMILESCCOC(=O)CCc1cc(-c2cccc(OC)c2)nc(-c2ccc(Cl)c(F)c2)n1.CCOC(=O)CCc1cc(=O)[nH]c(-c2ccc(Cl)c(F)c2)n1.CCOC(=O)CCc1cc(Cl)nc(-c2ccc(Cl)c(F)c2)n1.COc1cccc(-c2cc(CCC(=O)[O-])nc(-c3ccc(Cl)c(F)c3)n2)c1.Cl.[H]/N=C(\N)c1ccc(Cl)c(F)c1.[Na+]
InChIInChI=1S/C22H20ClFN2O3.C20H16ClFN2O3.C15H13Cl2FN2O2.C15H14ClFN2O3.C7H6ClFN2.ClH.Na/c1-3-29-21(27)10-8-16-13-20(14-5-4-6-17(11-14)28-2)26-22(25-16)15-7-9-18(23)19(24)12-15;1-27-15-4-2-3-12(9-15)18-11-14(6-8-19(25)26)23-20(24-18)13-5-7-16(21)17(22)10-13;1-2-22-14(21)6-4-10-8-13(17)20-15(19-10)9-3-5-11(16)12(18)7-9;1-2-22-14(21)6-4-10-8-13(20)19-15(18-10)9-3-5-11(16)12(17)7-9;8-5-2-1-4(7(10)11)3-6(5)9;;/h4-7,9,11-13H,3,8,10H2,1-2H3;2-5,7,9-11H,6,8H2,1H3,(H,25,26);3,5,7-8H,2,4,6H2,1H3;3,5,7-8H,2,4,6H2,1H3,(H,18,19,20);1-3H,(H3,10,11);1H;/q;;;;;;+1/p-1
InChIKeySNZRVZPAXXTIAV-UHFFFAOYSA-M
MW1700.63 g/mol
LogP14.40
Rot. Bonds24

About sodium;4-chloro-3-fluorobenzenecarboximidamide;3-[2-(4-chloro-3-fluorophenyl)-6-(3-methoxyphenyl)pyrimidin-4-yl]propanoate;ethyl 3-[6-chloro-2-(4-chloro-3-fluorophenyl)pyrimidin-4-yl]propanoate;ethyl 3-[2-(4-chloro-3-fluorophenyl)-6-(3-methoxyphenyl)pyrimidin-4-yl]propanoate;ethyl 3-[2-(4-chloro-3-fluorophenyl)-6-oxo-1H-pyrimidin-4-yl]propanoate;hydrochloride

sodium;4-chloro-3-fluorobenzenecarboximidamide;3-[2-(4-chloro-3-fluorophenyl)-6-(3-methoxyphenyl)pyrimidin-4-yl]propanoate;ethyl 3-[6-chloro-2-(4-chloro-3-fluorophenyl)pyrimidin-4-yl]propanoate;ethyl 3-[2-(4-chloro-3-fluorophenyl)-6-(3-methoxyphenyl)pyrimidin-4-yl]propanoate;ethyl 3-[2-(4-chloro-3-fluorophenyl)-6-oxo-1H-pyrimidin-4-yl]propanoate;hydrochloride (PubChem CID 160699051) has the molecular formula C79H69Cl7F5N10NaO11 and a molecular weight of 1700.63 g/mol. Its IUPAC name is sodium;4-chloro-3-fluorobenzenecarboximidamide;3-[2-(4-chloro-3-fluorophenyl)-6-(3-methoxyphenyl)pyrimidin-4-yl]propanoate;ethyl 3-[6-chloro-2-(4-chloro-3-fluorophenyl)pyrimidin-4-yl]propanoate;ethyl 3-[2-(4-chloro-3-fluorophenyl)-6-(3-methoxyphenyl)pyrimidin-4-yl]propanoate;ethyl 3-[2-(4-chloro-3-fluorophenyl)-6-oxo-1H-pyrimidin-4-yl]propanoate;hydrochloride.

Molecular Properties

Compound Namesodium;4-chloro-3-fluorobenzenecarboximidamide;3-[2-(4-chloro-3-fluorophenyl)-6-(3-methoxyphenyl)pyrimidin-4-yl]propanoate;ethyl 3-[6-chloro-2-(4-chloro-3-fluorophenyl)pyrimidin-4-yl]propanoate;ethyl 3-[2-(4-chloro-3-fluorophenyl)-6-(3-methoxyphenyl)pyrimidin-4-yl]propanoate;ethyl 3-[2-(4-chloro-3-fluorophenyl)-6-oxo-1H-pyrimidin-4-yl]propanoate;hydrochloride
PubChem CID160699051
Molecular FormulaC79H69Cl7F5N10NaO11
Molecular Weight1700.63 g/mol
Exact Mass1696.28
IUPAC Namesodium;4-chloro-3-fluorobenzenecarboximidamide;3-[2-(4-chloro-3-fluorophenyl)-6-(3-methoxyphenyl)pyrimidin-4-yl]propanoate;ethyl 3-[6-chloro-2-(4-chloro-3-fluorophenyl)pyrimidin-4-yl]propanoate;ethyl 3-[2-(4-chloro-3-fluorophenyl)-6-(3-methoxyphenyl)pyrimidin-4-yl]propanoate;ethyl 3-[2-(4-chloro-3-fluorophenyl)-6-oxo-1H-pyrimidin-4-yl]propanoate;hydrochloride
SMILESCCOC(=O)CCc1cc(-c2cccc(OC)c2)nc(-c2ccc(Cl)c(F)c2)n1.CCOC(=O)CCc1cc(=O)[nH]c(-c2ccc(Cl)c(F)c2)n1.CCOC(=O)CCc1cc(Cl)nc(-c2ccc(Cl)c(F)c2)n1.COc1cccc(-c2cc(CCC(=O)[O-])nc(-c3ccc(Cl)c(F)c3)n2)c1.Cl.[H]/N=C(\N)c1ccc(Cl)c(F)c1.[Na+]
InChIInChI=1S/C22H20ClFN2O3.C20H16ClFN2O3.C15H13Cl2FN2O2.C15H14ClFN2O3.C7H6ClFN2.ClH.Na/c1-3-29-21(27)10-8-16-13-20(14-5-4-6-17(11-14)28-2)26-22(25-16)15-7-9-18(23)19(24)12-15;1-27-15-4-2-3-12(9-15)18-11-14(6-8-19(25)26)23-20(24-18)13-5-7-16(21)17(22)10-13;1-2-22-14(21)6-4-10-8-13(17)20-15(19-10)9-3-5-11(16)12(18)7-9;1-2-22-14(21)6-4-10-8-13(20)19-15(18-10)9-3-5-11(16)12(17)7-9;8-5-2-1-4(7(10)11)3-6(5)9;;/h4-7,9,11-13H,3,8,10H2,1-2H3;2-5,7,9-11H,6,8H2,1H3,(H,25,26);3,5,7-8H,2,4,6H2,1H3;3,5,7-8H,2,4,6H2,1H3,(H,18,19,20);1-3H,(H3,10,11);1H;/q;;;;;;+1/p-1
InChIKeySNZRVZPAXXTIAV-UHFFFAOYSA-M
XLogP14.40
TPSA310.45 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds24
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001700.63
LogP ≤ 514.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze sodium;4-chloro-3-fluorobenzenecarboximidamide;3-[2-(4-chloro-3-fluorophenyl)-6-(3-methoxyphenyl)pyrimidin-4-yl]propanoate;ethyl 3-[6-chloro-2-(4-chloro-3-fluorophenyl)pyrimidin-4-yl]propanoate;ethyl 3-[2-(4-chloro-3-fluorophenyl)-6-(3-methoxyphenyl)pyrimidin-4-yl]propanoate;ethyl 3-[2-(4-chloro-3-fluorophenyl)-6-oxo-1H-pyrimidin-4-yl]propanoate;hydrochloride with MolForge

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Related Compounds

3-[2-(4-chloro-3-fluorophenyl)-6-(3-methoxyphenyl)pyrimidin-4-yl]propanoic acid
CID 58134611
ethyl 2-[6-chloro-2-(4-chloro-3-fluorophenyl)pyrimidin-4-yl]oxyacetate
CID 58134196
ethyl 2-[[6-(4-chloro-3-fluorophenyl)-2-(4-methoxyphenyl)pyrimidin-4-yl]amino]acetate
CID 58134499
ethyl 3-[6-fluoro-2-(3-methoxyphenyl)quinolin-4-yl]propanoate
CID 170330860
4-chloro-6-methoxy-2-(3-methoxyphenyl)pyrimidine
CID 82169427
6-(3-methoxyphenyl)pyridine-2-carboximidamide;hydrochloride
CID 53485064
4-(3-methoxyphenyl)-N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]benzamide
CID 136662461
ethyl 2-[5-(4-chloro-3-fluorophenyl)-2-methylsulfonyl-1,2,4-triazol-3-yl]acetate
CID 139559199
2-(4-fluoro-3-methoxyphenyl)-4-propyl-1H-pyrimidin-6-one
CID 136889657
2-[[6-[3-(3-carbamimidoylphenyl)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-methoxybenzoic acid
CID 69496425
ethyl 3-(4-carbamimidoylphenyl)propanoate
CID 23371374
4-(3-methoxyphenyl)-2-pyridin-4-yl-1H-pyrimidin-6-one
CID 139270583

Frequently Asked Questions

What is the IUPAC name of sodium;4-chloro-3-fluorobenzenecarboximidamide;3-[2-(4-chloro-3-fluorophenyl)-6-(3-methoxyphenyl)pyrimidin-4-yl]propanoate;ethyl 3-[6-chloro-2-(4-chloro-3-fluorophenyl)pyrimidin-4-yl]propanoate;ethyl 3-[2-(4-chloro-3-fluorophenyl)-6-(3-methoxyphenyl)pyrimidin-4-yl]propanoate;ethyl 3-[2-(4-chloro-3-fluorophenyl)-6-oxo-1H-pyrimidin-4-yl]propanoate;hydrochloride?
The IUPAC name of sodium;4-chloro-3-fluorobenzenecarboximidamide;3-[2-(4-chloro-3-fluorophenyl)-6-(3-methoxyphenyl)pyrimidin-4-yl]propanoate;ethyl 3-[6-chloro-2-(4-chloro-3-fluorophenyl)pyrimidin-4-yl]propanoate;ethyl 3-[2-(4-chloro-3-fluorophenyl)-6-(3-methoxyphenyl)pyrimidin-4-yl]propanoate;ethyl 3-[2-(4-chloro-3-fluorophenyl)-6-oxo-1H-pyrimidin-4-yl]propanoate;hydrochloride (CID 160699051) is sodium;4-chloro-3-fluorobenzenecarboximidamide;3-[2-(4-chloro-3-fluorophenyl)-6-(3-methoxyphenyl)pyrimidin-4-yl]propanoate;ethyl 3-[6-chloro-2-(4-chloro-3-fluorophenyl)pyrimidin-4-yl]propanoate;ethyl 3-[2-(4-chloro-3-fluorophenyl)-6-(3-methoxyphenyl)pyrimidin-4-yl]propanoate;ethyl 3-[2-(4-chloro-3-fluorophenyl)-6-oxo-1H-pyrimidin-4-yl]propanoate;hydrochloride.
What is the SMILES notation for sodium;4-chloro-3-fluorobenzenecarboximidamide;3-[2-(4-chloro-3-fluorophenyl)-6-(3-methoxyphenyl)pyrimidin-4-yl]propanoate;ethyl 3-[6-chloro-2-(4-chloro-3-fluorophenyl)pyrimidin-4-yl]propanoate;ethyl 3-[2-(4-chloro-3-fluorophenyl)-6-(3-methoxyphenyl)pyrimidin-4-yl]propanoate;ethyl 3-[2-(4-chloro-3-fluorophenyl)-6-oxo-1H-pyrimidin-4-yl]propanoate;hydrochloride?
The canonical SMILES for sodium;4-chloro-3-fluorobenzenecarboximidamide;3-[2-(4-chloro-3-fluorophenyl)-6-(3-methoxyphenyl)pyrimidin-4-yl]propanoate;ethyl 3-[6-chloro-2-(4-chloro-3-fluorophenyl)pyrimidin-4-yl]propanoate;ethyl 3-[2-(4-chloro-3-fluorophenyl)-6-(3-methoxyphenyl)pyrimidin-4-yl]propanoate;ethyl 3-[2-(4-chloro-3-fluorophenyl)-6-oxo-1H-pyrimidin-4-yl]propanoate;hydrochloride is CCOC(=O)CCc1cc(-c2cccc(OC)c2)nc(-c2ccc(Cl)c(F)c2)n1.CCOC(=O)CCc1cc(=O)[nH]c(-c2ccc(Cl)c(F)c2)n1.CCOC(=O)CCc1cc(Cl)nc(-c2ccc(Cl)c(F)c2)n1.COc1cccc(-c2cc(CCC(=O)[O-])nc(-c3ccc(Cl)c(F)c3)n2)c1.Cl.[H]/N=C(\N)c1ccc(Cl)c(F)c1.[Na+].
What is the InChIKey of sodium;4-chloro-3-fluorobenzenecarboximidamide;3-[2-(4-chloro-3-fluorophenyl)-6-(3-methoxyphenyl)pyrimidin-4-yl]propanoate;ethyl 3-[6-chloro-2-(4-chloro-3-fluorophenyl)pyrimidin-4-yl]propanoate;ethyl 3-[2-(4-chloro-3-fluorophenyl)-6-(3-methoxyphenyl)pyrimidin-4-yl]propanoate;ethyl 3-[2-(4-chloro-3-fluorophenyl)-6-oxo-1H-pyrimidin-4-yl]propanoate;hydrochloride?
The InChIKey is SNZRVZPAXXTIAV-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H20ClFN2O3.C20H16ClFN2O3.C15H13Cl2FN2O2.C15H14ClFN2O3.C7H6ClFN2.ClH.Na/c1-3-29-21(27)10-8-16-13-20(14-5-4-6-17(11-14)28-2)26-22(25-16)15-7-9-18(23)19(24)12-15;1-27-15-4-2-3-12(9-15)18-11-14(6-8-19(25)26)23-20(24-18)13-5-7-16(21)17(22)10-13;1-2-22-14(21)6-4-10-8-13(17)20-15(19-10)9-3-5-11(16)12(18)7-9;1-2-22-14(21)6-4-10-8-13(20)19-15(18-10)9-3-5-11(16)12(17)7-9;8-5-2-1-4(7(10)11)3-6(5)9;;/h4-7,9,11-13H,3,8,10H2,1-2H3;2-5,7,9-11H,6,8H2,1H3,(H,25,26);3,5,7-8H,2,4,6H2,1H3;3,5,7-8H,2,4,6H2,1H3,(H,18,19,20);1-3H,(H3,10,11);1H;/q;;;;;;+1/p-1.
What are the key properties of sodium;4-chloro-3-fluorobenzenecarboximidamide;3-[2-(4-chloro-3-fluorophenyl)-6-(3-methoxyphenyl)pyrimidin-4-yl]propanoate;ethyl 3-[6-chloro-2-(4-chloro-3-fluorophenyl)pyrimidin-4-yl]propanoate;ethyl 3-[2-(4-chloro-3-fluorophenyl)-6-(3-methoxyphenyl)pyrimidin-4-yl]propanoate;ethyl 3-[2-(4-chloro-3-fluorophenyl)-6-oxo-1H-pyrimidin-4-yl]propanoate;hydrochloride?
sodium;4-chloro-3-fluorobenzenecarboximidamide;3-[2-(4-chloro-3-fluorophenyl)-6-(3-methoxyphenyl)pyrimidin-4-yl]propanoate;ethyl 3-[6-chloro-2-(4-chloro-3-fluorophenyl)pyrimidin-4-yl]propanoate;ethyl 3-[2-(4-chloro-3-fluorophenyl)-6-(3-methoxyphenyl)pyrimidin-4-yl]propanoate;ethyl 3-[2-(4-chloro-3-fluorophenyl)-6-oxo-1H-pyrimidin-4-yl]propanoate;hydrochloride has a molecular weight of 1700.63 g/mol, XLogP of 14.40, 24 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-chloro-3-fluorobenzenecarboximidamide;3-[2-(4-chloro-3-fluorophenyl)-6-(3-methoxyphenyl)pyrimidin-4-yl]propanoate;ethyl 3-[6-chloro-2-(4-chloro-3-fluorophenyl)pyrimidin-4-yl]propanoate;ethyl 3-[2-(4-chloro-3-fluorophenyl)-6-(3-methoxyphenyl)pyrimidin-4-yl]propanoate;ethyl 3-[2-(4-chloro-3-fluorophenyl)-6-oxo-1H-pyrimidin-4-yl]propanoate;hydrochloride is sourced from PubChem (CID 160699051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).