4-[2-anilino-5-(hydroxymethyl)pyrimidin-4-yl]-N-[2-(2-hydroxyphenyl)ethyl]-1H-pyrrole-2-carboxamide

C24H23N5O3 — CID 91081284

IUPAC4-[2-anilino-5-(hydroxymethyl)pyrimidin-4-yl]-N-[2-(2-hydroxyphenyl)ethyl]-1H-pyrrole-2-carboxamide
SMILESO=C(NCCc1ccccc1O)c1cc(-c2nc(Nc3ccccc3)ncc2CO)c[nH]1
InChIInChI=1S/C24H23N5O3/c30-15-18-14-27-24(28-19-7-2-1-3-8-19)29-22(18)17-12-20(26-13-17)23(32)25-11-10-16-6-4-5-9-21(16)31/h1-9,12-14,26,30-31H,10-11,15H2,(H,25,32)(H,27,28,29)
InChIKeyRMMGAECTNJPPMS-UHFFFAOYSA-N
MW429.48 g/mol
LogP3.39
Rot. Bonds8

About 4-[2-anilino-5-(hydroxymethyl)pyrimidin-4-yl]-N-[2-(2-hydroxyphenyl)ethyl]-1H-pyrrole-2-carboxamide

4-[2-anilino-5-(hydroxymethyl)pyrimidin-4-yl]-N-[2-(2-hydroxyphenyl)ethyl]-1H-pyrrole-2-carboxamide (PubChem CID 91081284) has the molecular formula C24H23N5O3 and a molecular weight of 429.48 g/mol. Its IUPAC name is 4-[2-anilino-5-(hydroxymethyl)pyrimidin-4-yl]-N-[2-(2-hydroxyphenyl)ethyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[2-anilino-5-(hydroxymethyl)pyrimidin-4-yl]-N-[2-(2-hydroxyphenyl)ethyl]-1H-pyrrole-2-carboxamide
PubChem CID91081284
Molecular FormulaC24H23N5O3
Molecular Weight429.48 g/mol
Exact Mass429.18
IUPAC Name4-[2-anilino-5-(hydroxymethyl)pyrimidin-4-yl]-N-[2-(2-hydroxyphenyl)ethyl]-1H-pyrrole-2-carboxamide
SMILESO=C(NCCc1ccccc1O)c1cc(-c2nc(Nc3ccccc3)ncc2CO)c[nH]1
InChIInChI=1S/C24H23N5O3/c30-15-18-14-27-24(28-19-7-2-1-3-8-19)29-22(18)17-12-20(26-13-17)23(32)25-11-10-16-6-4-5-9-21(16)31/h1-9,12-14,26,30-31H,10-11,15H2,(H,25,32)(H,27,28,29)
InChIKeyRMMGAECTNJPPMS-UHFFFAOYSA-N
XLogP3.39
TPSA123.16 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 53.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2-anilino-5-cyclohexylpyrimidin-4-yl)-N-[2-(2-hydroxyphenyl)ethyl]-1H-pyrrole-2-carboxamide
CID 91011804
4-[2-[3-(hydroxymethyl)-2-methylanilino]-5-methylpyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide
CID 70701746
4-[5-ethyl-2-(ethylamino)pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide
CID 91899239
4-[2-(3,4-dimethylanilino)-5-methylpyrimidin-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrrole-2-carboxamide
CID 91899269
4-[5-methyl-2-(3-phenylmethoxyanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid
CID 22713596
N-[2-(2-hydroxyphenyl)ethyl]pyridine-2-carboxamide
CID 110672365
4-(2-amino-5-methylpyrimidin-4-yl)-N-[(2-fluorophenyl)methyl]-1H-pyrrole-2-carboxamide
CID 91899256
2-anilino-N-[2-(1H-indol-3-yl)ethyl]pyridine-4-carboxamide
CID 109173692
2-anilino-N-[2-(3-chlorophenyl)ethyl]pyrimidine-4-carboxamide
CID 109313129
N-[2-(2-hydroxyphenyl)ethyl]pyridine-3-carboxamide
CID 67172955
4-(2-acetamido-5-methylpyrimidin-4-yl)-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide
CID 91899294
2-[[4-[2-(ethylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-phenylacetic acid
CID 22713666

Frequently Asked Questions

What is the IUPAC name of 4-[2-anilino-5-(hydroxymethyl)pyrimidin-4-yl]-N-[2-(2-hydroxyphenyl)ethyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-[2-anilino-5-(hydroxymethyl)pyrimidin-4-yl]-N-[2-(2-hydroxyphenyl)ethyl]-1H-pyrrole-2-carboxamide (CID 91081284) is 4-[2-anilino-5-(hydroxymethyl)pyrimidin-4-yl]-N-[2-(2-hydroxyphenyl)ethyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-[2-anilino-5-(hydroxymethyl)pyrimidin-4-yl]-N-[2-(2-hydroxyphenyl)ethyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-[2-anilino-5-(hydroxymethyl)pyrimidin-4-yl]-N-[2-(2-hydroxyphenyl)ethyl]-1H-pyrrole-2-carboxamide is O=C(NCCc1ccccc1O)c1cc(-c2nc(Nc3ccccc3)ncc2CO)c[nH]1.
What is the InChIKey of 4-[2-anilino-5-(hydroxymethyl)pyrimidin-4-yl]-N-[2-(2-hydroxyphenyl)ethyl]-1H-pyrrole-2-carboxamide?
The InChIKey is RMMGAECTNJPPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3/c30-15-18-14-27-24(28-19-7-2-1-3-8-19)29-22(18)17-12-20(26-13-17)23(32)25-11-10-16-6-4-5-9-21(16)31/h1-9,12-14,26,30-31H,10-11,15H2,(H,25,32)(H,27,28,29).
What are the key properties of 4-[2-anilino-5-(hydroxymethyl)pyrimidin-4-yl]-N-[2-(2-hydroxyphenyl)ethyl]-1H-pyrrole-2-carboxamide?
4-[2-anilino-5-(hydroxymethyl)pyrimidin-4-yl]-N-[2-(2-hydroxyphenyl)ethyl]-1H-pyrrole-2-carboxamide has a molecular weight of 429.48 g/mol, XLogP of 3.39, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-anilino-5-(hydroxymethyl)pyrimidin-4-yl]-N-[2-(2-hydroxyphenyl)ethyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 91081284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).