4-[2-(3-fluoroanilino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid

C16H13FN4O2 — CID 22713641

IUPAC4-[2-(3-fluoroanilino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid
SMILESCc1cnc(Nc2cccc(F)c2)nc1-c1c[nH]c(C(=O)O)c1
InChIInChI=1S/C16H13FN4O2/c1-9-7-19-16(20-12-4-2-3-11(17)6-12)21-14(9)10-5-13(15(22)23)18-8-10/h2-8,18H,1H3,(H,22,23)(H,19,20,21)
InChIKeyPCKMVIGSQFFRTJ-UHFFFAOYSA-N
MW312.30 g/mol
LogP3.36
Rot. Bonds4

About 4-[2-(3-fluoroanilino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid

4-[2-(3-fluoroanilino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid (PubChem CID 22713641) has the molecular formula C16H13FN4O2 and a molecular weight of 312.30 g/mol. Its IUPAC name is 4-[2-(3-fluoroanilino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-(3-fluoroanilino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid
PubChem CID22713641
Molecular FormulaC16H13FN4O2
Molecular Weight312.30 g/mol
Exact Mass312.10
IUPAC Name4-[2-(3-fluoroanilino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid
SMILESCc1cnc(Nc2cccc(F)c2)nc1-c1c[nH]c(C(=O)O)c1
InChIInChI=1S/C16H13FN4O2/c1-9-7-19-16(20-12-4-2-3-11(17)6-12)21-14(9)10-5-13(15(22)23)18-8-10/h2-8,18H,1H3,(H,22,23)(H,19,20,21)
InChIKeyPCKMVIGSQFFRTJ-UHFFFAOYSA-N
XLogP3.36
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

Pyrimidylpyrrole, 10b
CID 44481493
4,4'-(Pyrimidine-2,4-diyldiimino)dibenzoic acid
CID 779302
N-[(1s)-2-Hydroxy-1-Phenylethyl]-4-[5-Methyl-2-(Phenylamino)pyrimidin-4-Yl]-1h-Pyrrole-2-Carboxamide
CID 44480711
Pyrimidylpyrrole, 9e
CID 44481492
Pyrimidylpyrrole, 9d
CID 44481769
Pyrimidylpyrrole, 10a
CID 44482037
4-{[4-(Phenylamino)pyrimidin-2-Yl]amino}benzoic Acid
CID 56587958
4-({4-[(2-Fluorophenyl)amino]pyrimidin-2-Yl}amino)benzoic Acid
CID 56587961
4-[(4-{[2-(Trifluoromethyl)phenyl]amino}pyrimidin-2-Yl)amino]benzoic Acid
CID 56587963
Bisanilinopyrimidine, 6m
CID 70702142
4-[[5-Fluoro-4-(2-fluoroanilino)pyrimidin-2-yl]amino]benzoic acid
CID 155510791
1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 7144623

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-fluoroanilino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-[2-(3-fluoroanilino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid (CID 22713641) is 4-[2-(3-fluoroanilino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[2-(3-fluoroanilino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[2-(3-fluoroanilino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid is Cc1cnc(Nc2cccc(F)c2)nc1-c1c[nH]c(C(=O)O)c1.
What is the InChIKey of 4-[2-(3-fluoroanilino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is PCKMVIGSQFFRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4O2/c1-9-7-19-16(20-12-4-2-3-11(17)6-12)21-14(9)10-5-13(15(22)23)18-8-10/h2-8,18H,1H3,(H,22,23)(H,19,20,21).
What are the key properties of 4-[2-(3-fluoroanilino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid?
4-[2-(3-fluoroanilino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 312.30 g/mol, XLogP of 3.36, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-fluoroanilino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 22713641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).