4-[2-(2-hydroxyethylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid

C12H14N4O3 — CID 22713669

IUPAC4-[2-(2-hydroxyethylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid
SMILESCc1cnc(NCCO)nc1-c1c[nH]c(C(=O)O)c1
InChIInChI=1S/C12H14N4O3/c1-7-5-15-12(13-2-3-17)16-10(7)8-4-9(11(18)19)14-6-8/h4-6,14,17H,2-3H2,1H3,(H,18,19)(H,13,15,16)
InChIKeyGRFVMMVXAXEHMD-UHFFFAOYSA-N
MW262.27 g/mol
LogP0.88
Rot. Bonds5

About 4-[2-(2-hydroxyethylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid

4-[2-(2-hydroxyethylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid (PubChem CID 22713669) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 4-[2-(2-hydroxyethylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-(2-hydroxyethylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid
PubChem CID22713669
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name4-[2-(2-hydroxyethylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid
SMILESCc1cnc(NCCO)nc1-c1c[nH]c(C(=O)O)c1
InChIInChI=1S/C12H14N4O3/c1-7-5-15-12(13-2-3-17)16-10(7)8-4-9(11(18)19)14-6-8/h4-6,14,17H,2-3H2,1H3,(H,18,19)(H,13,15,16)
InChIKeyGRFVMMVXAXEHMD-UHFFFAOYSA-N
XLogP0.88
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 50.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1s)-2-Hydroxy-1-Phenylethyl]-4-[5-Methyl-2-(Phenylamino)pyrimidin-4-Yl]-1h-Pyrrole-2-Carboxamide
CID 44480711
Pyrimidylpyrrole, 10a
CID 44482037
Ethyl 13-(cyclohexylamino)-6,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-5-carboxylate
CID 153591992
Ethyl 13-(cyclopentylamino)-6,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-5-carboxylate
CID 153592001
1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 7144623
N-[(1s)-2-Hydroxy-1-Phenylethyl]-4-(5-Methyl-2-Phenylpyrimidin-4-Yl)-1h-Pyrrole-2-Carboxamide
CID 9865610
Ethyl 13-(cyclohexylamino)-3-methyl-3,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene-4-carboxylate
CID 134143470
Ethyl 13-amino-3-methyl-3,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene-4-carboxylate
CID 134148063
4-Methyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid
CID 135914622
N-[(1S)-2-hydroxy-1-phenylethyl]-4-[2-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxamide
CID 60090596
Ethyl 1H-pyrrolo(2,3-b)pyridine-2-carboxylate
CID 21868741
7H-Pyrrolo(2,3-d)pyrimidine-6-carboxylic acid
CID 45790058

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-hydroxyethylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-[2-(2-hydroxyethylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid (CID 22713669) is 4-[2-(2-hydroxyethylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[2-(2-hydroxyethylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[2-(2-hydroxyethylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid is Cc1cnc(NCCO)nc1-c1c[nH]c(C(=O)O)c1.
What is the InChIKey of 4-[2-(2-hydroxyethylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is GRFVMMVXAXEHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-7-5-15-12(13-2-3-17)16-10(7)8-4-9(11(18)19)14-6-8/h4-6,14,17H,2-3H2,1H3,(H,18,19)(H,13,15,16).
What are the key properties of 4-[2-(2-hydroxyethylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid?
4-[2-(2-hydroxyethylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 262.27 g/mol, XLogP of 0.88, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-hydroxyethylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 22713669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).