2-[[(2S)-2-aminopropyl]amino]-4-(4-methylanilino)pyrimidine-5-carboxamide;2-chloro-4-(4-methylanilino)pyrimidine-5-carboxylic acid;deuterio(fluoro)methane;ethyl 2-chloro-4-(4-methylanilino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane;4-methylaniline;2-methyl-4-(4-methylanilino)pyrimidine-5-carboxamide;2-methylpropan-1-amine

C75H95Cl4FN20O8 — CID 159045508

IUPAC2-[[(2S)-2-aminopropyl]amino]-4-(4-methylanilino)pyrimidine-5-carboxamide;2-chloro-4-(4-methylanilino)pyrimidine-5-carboxylic acid;deuterio(fluoro)methane;ethyl 2-chloro-4-(4-methylanilino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane;4-methylaniline;2-methyl-4-(4-methylanilino)pyrimidine-5-carboxamide;2-methylpropan-1-amine
SMILESC.C.CC(C)CN.CCOC(=O)c1cnc(Cl)nc1Cl.CCOC(=O)c1cnc(Cl)nc1Nc1ccc(C)cc1.Cc1ccc(N)cc1.Cc1ccc(Nc2nc(C)ncc2C(N)=O)cc1.Cc1ccc(Nc2nc(Cl)ncc2C(=O)O)cc1.Cc1ccc(Nc2nc(NC[C@H](C)N)ncc2C(N)=O)cc1.[2H]CF
InChIInChI=1S/C15H20N6O.C14H14ClN3O2.C13H14N4O.C12H10ClN3O2.C7H6Cl2N2O2.C7H9N.C4H11N.CH3F.2CH4/c1-9-3-5-11(6-4-9)20-14-12(13(17)22)8-19-15(21-14)18-7-10(2)16;1-3-20-13(19)11-8-16-14(15)18-12(11)17-10-6-4-9(2)5-7-10;1-8-3-5-10(6-4-8)17-13-11(12(14)18)7-15-9(2)16-13;1-7-2-4-8(5-3-7)15-10-9(11(17)18)6-14-12(13)16-10;1-2-13-6(12)4-3-10-7(9)11-5(4)8;1-6-2-4-7(8)5-3-6;1-4(2)3-5;1-2;;/h3-6,8,10H,7,16H2,1-2H3,(H2,17,22)(H2,18,19,20,21);4-8H,3H2,1-2H3,(H,16,17,18);3-7H,1-2H3,(H2,14,18)(H,15,16,17);2-6H,1H3,(H,17,18)(H,14,15,16);3H,2H2,1H3;2-5H,8H2,1H3;4H,3,5H2,1-2H3;1H3;2*1H4/t10-;;;;;;;;;/m0........./s1/i;;;;;;;1D;;
InChIKeyJWPHSFHLOXZKBP-BVXVAELKSA-N
MW1566.53 g/mol
LogP15.56
Rot. Bonds19

About 2-[[(2S)-2-aminopropyl]amino]-4-(4-methylanilino)pyrimidine-5-carboxamide;2-chloro-4-(4-methylanilino)pyrimidine-5-carboxylic acid;deuterio(fluoro)methane;ethyl 2-chloro-4-(4-methylanilino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane;4-methylaniline;2-methyl-4-(4-methylanilino)pyrimidine-5-carboxamide;2-methylpropan-1-amine

2-[[(2S)-2-aminopropyl]amino]-4-(4-methylanilino)pyrimidine-5-carboxamide;2-chloro-4-(4-methylanilino)pyrimidine-5-carboxylic acid;deuterio(fluoro)methane;ethyl 2-chloro-4-(4-methylanilino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane;4-methylaniline;2-methyl-4-(4-methylanilino)pyrimidine-5-carboxamide;2-methylpropan-1-amine (PubChem CID 159045508) has the molecular formula C75H95Cl4FN20O8 and a molecular weight of 1566.53 g/mol. Its IUPAC name is 2-[[(2S)-2-aminopropyl]amino]-4-(4-methylanilino)pyrimidine-5-carboxamide;2-chloro-4-(4-methylanilino)pyrimidine-5-carboxylic acid;deuterio(fluoro)methane;ethyl 2-chloro-4-(4-methylanilino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane;4-methylaniline;2-methyl-4-(4-methylanilino)pyrimidine-5-carboxamide;2-methylpropan-1-amine.

Molecular Properties

Compound Name2-[[(2S)-2-aminopropyl]amino]-4-(4-methylanilino)pyrimidine-5-carboxamide;2-chloro-4-(4-methylanilino)pyrimidine-5-carboxylic acid;deuterio(fluoro)methane;ethyl 2-chloro-4-(4-methylanilino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane;4-methylaniline;2-methyl-4-(4-methylanilino)pyrimidine-5-carboxamide;2-methylpropan-1-amine
PubChem CID159045508
Molecular FormulaC75H95Cl4FN20O8
Molecular Weight1566.53 g/mol
Exact Mass1563.64
IUPAC Name2-[[(2S)-2-aminopropyl]amino]-4-(4-methylanilino)pyrimidine-5-carboxamide;2-chloro-4-(4-methylanilino)pyrimidine-5-carboxylic acid;deuterio(fluoro)methane;ethyl 2-chloro-4-(4-methylanilino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane;4-methylaniline;2-methyl-4-(4-methylanilino)pyrimidine-5-carboxamide;2-methylpropan-1-amine
SMILESC.C.CC(C)CN.CCOC(=O)c1cnc(Cl)nc1Cl.CCOC(=O)c1cnc(Cl)nc1Nc1ccc(C)cc1.Cc1ccc(N)cc1.Cc1ccc(Nc2nc(C)ncc2C(N)=O)cc1.Cc1ccc(Nc2nc(Cl)ncc2C(=O)O)cc1.Cc1ccc(Nc2nc(NC[C@H](C)N)ncc2C(N)=O)cc1.[2H]CF
InChIInChI=1S/C15H20N6O.C14H14ClN3O2.C13H14N4O.C12H10ClN3O2.C7H6Cl2N2O2.C7H9N.C4H11N.CH3F.2CH4/c1-9-3-5-11(6-4-9)20-14-12(13(17)22)8-19-15(21-14)18-7-10(2)16;1-3-20-13(19)11-8-16-14(15)18-12(11)17-10-6-4-9(2)5-7-10;1-8-3-5-10(6-4-8)17-13-11(12(14)18)7-15-9(2)16-13;1-7-2-4-8(5-3-7)15-10-9(11(17)18)6-14-12(13)16-10;1-2-13-6(12)4-3-10-7(9)11-5(4)8;1-6-2-4-7(8)5-3-6;1-4(2)3-5;1-2;;/h3-6,8,10H,7,16H2,1-2H3,(H2,17,22)(H2,18,19,20,21);4-8H,3H2,1-2H3,(H,16,17,18);3-7H,1-2H3,(H2,14,18)(H,15,16,17);2-6H,1H3,(H,17,18)(H,14,15,16);3H,2H2,1H3;2-5H,8H2,1H3;4H,3,5H2,1-2H3;1H3;2*1H4/t10-;;;;;;;;;/m0........./s1/i;;;;;;;1D;;
InChIKeyJWPHSFHLOXZKBP-BVXVAELKSA-N
XLogP15.56
TPSA443.19 Ų
H-Bond Donors11
H-Bond Acceptors25
Rotatable Bonds19
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001566.53
LogP ≤ 515.56
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-[[(2S)-2-aminopropyl]amino]-4-(4-methylanilino)pyrimidine-5-carboxamide;2-chloro-4-(4-methylanilino)pyrimidine-5-carboxylic acid;deuterio(fluoro)methane;ethyl 2-chloro-4-(4-methylanilino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane;4-methylaniline;2-methyl-4-(4-methylanilino)pyrimidine-5-carboxamide;2-methylpropan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-aminopropyl]amino]-4-(4-methylanilino)pyrimidine-5-carboxamide;2-chloro-4-(4-methylanilino)pyrimidine-5-carboxylic acid;deuterio(fluoro)methane;ethyl 2-chloro-4-(4-methylanilino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane;4-methylaniline;2-methyl-4-(4-methylanilino)pyrimidine-5-carboxamide;2-methylpropan-1-amine?
The IUPAC name of 2-[[(2S)-2-aminopropyl]amino]-4-(4-methylanilino)pyrimidine-5-carboxamide;2-chloro-4-(4-methylanilino)pyrimidine-5-carboxylic acid;deuterio(fluoro)methane;ethyl 2-chloro-4-(4-methylanilino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane;4-methylaniline;2-methyl-4-(4-methylanilino)pyrimidine-5-carboxamide;2-methylpropan-1-amine (CID 159045508) is 2-[[(2S)-2-aminopropyl]amino]-4-(4-methylanilino)pyrimidine-5-carboxamide;2-chloro-4-(4-methylanilino)pyrimidine-5-carboxylic acid;deuterio(fluoro)methane;ethyl 2-chloro-4-(4-methylanilino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane;4-methylaniline;2-methyl-4-(4-methylanilino)pyrimidine-5-carboxamide;2-methylpropan-1-amine.
What is the SMILES notation for 2-[[(2S)-2-aminopropyl]amino]-4-(4-methylanilino)pyrimidine-5-carboxamide;2-chloro-4-(4-methylanilino)pyrimidine-5-carboxylic acid;deuterio(fluoro)methane;ethyl 2-chloro-4-(4-methylanilino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane;4-methylaniline;2-methyl-4-(4-methylanilino)pyrimidine-5-carboxamide;2-methylpropan-1-amine?
The canonical SMILES for 2-[[(2S)-2-aminopropyl]amino]-4-(4-methylanilino)pyrimidine-5-carboxamide;2-chloro-4-(4-methylanilino)pyrimidine-5-carboxylic acid;deuterio(fluoro)methane;ethyl 2-chloro-4-(4-methylanilino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane;4-methylaniline;2-methyl-4-(4-methylanilino)pyrimidine-5-carboxamide;2-methylpropan-1-amine is C.C.CC(C)CN.CCOC(=O)c1cnc(Cl)nc1Cl.CCOC(=O)c1cnc(Cl)nc1Nc1ccc(C)cc1.Cc1ccc(N)cc1.Cc1ccc(Nc2nc(C)ncc2C(N)=O)cc1.Cc1ccc(Nc2nc(Cl)ncc2C(=O)O)cc1.Cc1ccc(Nc2nc(NC[C@H](C)N)ncc2C(N)=O)cc1.[2H]CF.
What is the InChIKey of 2-[[(2S)-2-aminopropyl]amino]-4-(4-methylanilino)pyrimidine-5-carboxamide;2-chloro-4-(4-methylanilino)pyrimidine-5-carboxylic acid;deuterio(fluoro)methane;ethyl 2-chloro-4-(4-methylanilino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane;4-methylaniline;2-methyl-4-(4-methylanilino)pyrimidine-5-carboxamide;2-methylpropan-1-amine?
The InChIKey is JWPHSFHLOXZKBP-BVXVAELKSA-N. The full InChI is InChI=1S/C15H20N6O.C14H14ClN3O2.C13H14N4O.C12H10ClN3O2.C7H6Cl2N2O2.C7H9N.C4H11N.CH3F.2CH4/c1-9-3-5-11(6-4-9)20-14-12(13(17)22)8-19-15(21-14)18-7-10(2)16;1-3-20-13(19)11-8-16-14(15)18-12(11)17-10-6-4-9(2)5-7-10;1-8-3-5-10(6-4-8)17-13-11(12(14)18)7-15-9(2)16-13;1-7-2-4-8(5-3-7)15-10-9(11(17)18)6-14-12(13)16-10;1-2-13-6(12)4-3-10-7(9)11-5(4)8;1-6-2-4-7(8)5-3-6;1-4(2)3-5;1-2;;/h3-6,8,10H,7,16H2,1-2H3,(H2,17,22)(H2,18,19,20,21);4-8H,3H2,1-2H3,(H,16,17,18);3-7H,1-2H3,(H2,14,18)(H,15,16,17);2-6H,1H3,(H,17,18)(H,14,15,16);3H,2H2,1H3;2-5H,8H2,1H3;4H,3,5H2,1-2H3;1H3;2*1H4/t10-;;;;;;;;;/m0........./s1/i;;;;;;;1D;;.
What are the key properties of 2-[[(2S)-2-aminopropyl]amino]-4-(4-methylanilino)pyrimidine-5-carboxamide;2-chloro-4-(4-methylanilino)pyrimidine-5-carboxylic acid;deuterio(fluoro)methane;ethyl 2-chloro-4-(4-methylanilino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane;4-methylaniline;2-methyl-4-(4-methylanilino)pyrimidine-5-carboxamide;2-methylpropan-1-amine?
2-[[(2S)-2-aminopropyl]amino]-4-(4-methylanilino)pyrimidine-5-carboxamide;2-chloro-4-(4-methylanilino)pyrimidine-5-carboxylic acid;deuterio(fluoro)methane;ethyl 2-chloro-4-(4-methylanilino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane;4-methylaniline;2-methyl-4-(4-methylanilino)pyrimidine-5-carboxamide;2-methylpropan-1-amine has a molecular weight of 1566.53 g/mol, XLogP of 15.56, 19 rotatable bonds, 11 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-aminopropyl]amino]-4-(4-methylanilino)pyrimidine-5-carboxamide;2-chloro-4-(4-methylanilino)pyrimidine-5-carboxylic acid;deuterio(fluoro)methane;ethyl 2-chloro-4-(4-methylanilino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane;4-methylaniline;2-methyl-4-(4-methylanilino)pyrimidine-5-carboxamide;2-methylpropan-1-amine is sourced from PubChem (CID 159045508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).