1-methyl-5-[2-[2-methyl-4-(methylcarbamoyl)anilino]pyrimidin-4-yl]pyrrole-3-carboxylic acid

C19H19N5O3 — CID 68754071

IUPAC1-methyl-5-[2-[2-methyl-4-(methylcarbamoyl)anilino]pyrimidin-4-yl]pyrrole-3-carboxylic acid
SMILESCNC(=O)c1ccc(Nc2nccc(-c3cc(C(=O)O)cn3C)n2)c(C)c1
InChIInChI=1S/C19H19N5O3/c1-11-8-12(17(25)20-2)4-5-14(11)22-19-21-7-6-15(23-19)16-9-13(18(26)27)10-24(16)3/h4-10H,1-3H3,(H,20,25)(H,26,27)(H,21,22,23)
InChIKeyFPIQPDOVTSBDOZ-UHFFFAOYSA-N
MW365.39 g/mol
LogP2.59
Rot. Bonds5

About 1-methyl-5-[2-[2-methyl-4-(methylcarbamoyl)anilino]pyrimidin-4-yl]pyrrole-3-carboxylic acid

1-methyl-5-[2-[2-methyl-4-(methylcarbamoyl)anilino]pyrimidin-4-yl]pyrrole-3-carboxylic acid (PubChem CID 68754071) has the molecular formula C19H19N5O3 and a molecular weight of 365.39 g/mol. Its IUPAC name is 1-methyl-5-[2-[2-methyl-4-(methylcarbamoyl)anilino]pyrimidin-4-yl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-[2-[2-methyl-4-(methylcarbamoyl)anilino]pyrimidin-4-yl]pyrrole-3-carboxylic acid
PubChem CID68754071
Molecular FormulaC19H19N5O3
Molecular Weight365.39 g/mol
Exact Mass365.15
IUPAC Name1-methyl-5-[2-[2-methyl-4-(methylcarbamoyl)anilino]pyrimidin-4-yl]pyrrole-3-carboxylic acid
SMILESCNC(=O)c1ccc(Nc2nccc(-c3cc(C(=O)O)cn3C)n2)c(C)c1
InChIInChI=1S/C19H19N5O3/c1-11-8-12(17(25)20-2)4-5-14(11)22-19-21-7-6-15(23-19)16-9-13(18(26)27)10-24(16)3/h4-10H,1-3H3,(H,20,25)(H,26,27)(H,21,22,23)
InChIKeyFPIQPDOVTSBDOZ-UHFFFAOYSA-N
XLogP2.59
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

CID 68747695
CID 68747695
2-chloro-5-[2-[4-[(2,6-diethylphenyl)carbamoyl]-2-methylanilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxylic acid
CID 68754107
2-bromo-N-(2,6-diethylphenyl)-5-[2-[4-[(2,6-diethylphenyl)carbamoyl]-2-methylanilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide
CID 46917418
N-(2,4-dimethyl-3-pyridinyl)-5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide
CID 46917928
ethyl 5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxylate
CID 66678298
N-(2,6-diethylphenyl)-5-[2-(2-methoxyanilino)pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide
CID 46917717
4-methyl-3-[[4-(5-methylpyrazin-2-yl)pyrimidin-2-yl]amino]benzoic acid
CID 69020290
[4-[[4-(3,3-dimethyl-1,2-dihydropyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-3-methylphenyl]-(4-methylpiperazin-1-yl)methanone
CID 137400149
N-(4-bromo-2,6-diethylphenyl)-5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide
CID 46917930
5-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylic acid
CID 87559688
5-[2-[5-bromo-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylic acid
CID 87561197
2-(3-chloro-2-pyridinyl)-1-methyl-N-[2-methyl-4-(methylcarbamoyl)phenyl]imidazole-4-carboxamide
CID 166371707

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[2-[2-methyl-4-(methylcarbamoyl)anilino]pyrimidin-4-yl]pyrrole-3-carboxylic acid?
The IUPAC name of 1-methyl-5-[2-[2-methyl-4-(methylcarbamoyl)anilino]pyrimidin-4-yl]pyrrole-3-carboxylic acid (CID 68754071) is 1-methyl-5-[2-[2-methyl-4-(methylcarbamoyl)anilino]pyrimidin-4-yl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-methyl-5-[2-[2-methyl-4-(methylcarbamoyl)anilino]pyrimidin-4-yl]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-methyl-5-[2-[2-methyl-4-(methylcarbamoyl)anilino]pyrimidin-4-yl]pyrrole-3-carboxylic acid is CNC(=O)c1ccc(Nc2nccc(-c3cc(C(=O)O)cn3C)n2)c(C)c1.
What is the InChIKey of 1-methyl-5-[2-[2-methyl-4-(methylcarbamoyl)anilino]pyrimidin-4-yl]pyrrole-3-carboxylic acid?
The InChIKey is FPIQPDOVTSBDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3/c1-11-8-12(17(25)20-2)4-5-14(11)22-19-21-7-6-15(23-19)16-9-13(18(26)27)10-24(16)3/h4-10H,1-3H3,(H,20,25)(H,26,27)(H,21,22,23).
What are the key properties of 1-methyl-5-[2-[2-methyl-4-(methylcarbamoyl)anilino]pyrimidin-4-yl]pyrrole-3-carboxylic acid?
1-methyl-5-[2-[2-methyl-4-(methylcarbamoyl)anilino]pyrimidin-4-yl]pyrrole-3-carboxylic acid has a molecular weight of 365.39 g/mol, XLogP of 2.59, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[2-[2-methyl-4-(methylcarbamoyl)anilino]pyrimidin-4-yl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 68754071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).