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

C23H20N4O3 — CID 22713596

IUPAC4-[5-methyl-2-(3-phenylmethoxyanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid
SMILESCc1cnc(Nc2cccc(OCc3ccccc3)c2)nc1-c1c[nH]c(C(=O)O)c1
InChIInChI=1S/C23H20N4O3/c1-15-12-25-23(27-21(15)17-10-20(22(28)29)24-13-17)26-18-8-5-9-19(11-18)30-14-16-6-3-2-4-7-16/h2-13,24H,14H2,1H3,(H,28,29)(H,25,26,27)
InChIKeyUBNDDTAOXOAXBY-UHFFFAOYSA-N
MW400.44 g/mol
LogP4.80
Rot. Bonds7

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

4-[5-methyl-2-(3-phenylmethoxyanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid (PubChem CID 22713596) has the molecular formula C23H20N4O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is 4-[5-methyl-2-(3-phenylmethoxyanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[5-methyl-2-(3-phenylmethoxyanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid
PubChem CID22713596
Molecular FormulaC23H20N4O3
Molecular Weight400.44 g/mol
Exact Mass400.15
IUPAC Name4-[5-methyl-2-(3-phenylmethoxyanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid
SMILESCc1cnc(Nc2cccc(OCc3ccccc3)c2)nc1-c1c[nH]c(C(=O)O)c1
InChIInChI=1S/C23H20N4O3/c1-15-12-25-23(27-21(15)17-10-20(22(28)29)24-13-17)26-18-8-5-9-19(11-18)30-14-16-6-3-2-4-7-16/h2-13,24H,14H2,1H3,(H,28,29)(H,25,26,27)
InChIKeyUBNDDTAOXOAXBY-UHFFFAOYSA-N
XLogP4.80
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[5-methyl-2-(3-phenylmethoxyanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(ethylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid
CID 22713585
[4-[5-methyl-2-(4-phenylmethoxyanilino)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-(2-hydroxy-1-phenylethyl)carbamate
CID 118221796
4-[2-(2-hydroxyethylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid
CID 22713669
4-[2-(3,4-dimethylanilino)-5-methylpyrimidin-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrrole-2-carboxamide
CID 91899269
N-(3-phenylmethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine
CID 10275222
4-(phenoxymethyl)-1H-pyrrole-2-carboxylic acid
CID 105470718
N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-(2-methylanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
CID 75034278
[4-[5-methyl-2-(pyridin-3-ylamino)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-(2-hydroxy-1-phenylethyl)carbamate
CID 118221914
ethane;N-methyl-4-[2-(3-phenylmethoxyanilino)quinazolin-6-yl]oxypyridine-2-carboxamide
CID 143038075
methyl 2-[[4-[2-(ethylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-phenylacetate
CID 69429380
1-[4-(3-phenylmethoxyanilino)phenyl]ethanone
CID 174285774
4-[2-[3-(hydroxymethyl)-2-methylanilino]-5-methylpyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide
CID 70701746

Frequently Asked Questions

What is the IUPAC name of 4-[5-methyl-2-(3-phenylmethoxyanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-[5-methyl-2-(3-phenylmethoxyanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid (CID 22713596) is 4-[5-methyl-2-(3-phenylmethoxyanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[5-methyl-2-(3-phenylmethoxyanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[5-methyl-2-(3-phenylmethoxyanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid is Cc1cnc(Nc2cccc(OCc3ccccc3)c2)nc1-c1c[nH]c(C(=O)O)c1.
What is the InChIKey of 4-[5-methyl-2-(3-phenylmethoxyanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is UBNDDTAOXOAXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3/c1-15-12-25-23(27-21(15)17-10-20(22(28)29)24-13-17)26-18-8-5-9-19(11-18)30-14-16-6-3-2-4-7-16/h2-13,24H,14H2,1H3,(H,28,29)(H,25,26,27).
What are the key properties of 4-[5-methyl-2-(3-phenylmethoxyanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid?
4-[5-methyl-2-(3-phenylmethoxyanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 400.44 g/mol, XLogP of 4.80, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methyl-2-(3-phenylmethoxyanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 22713596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).