6-amino-5-ethenyl-2-[2-fluoro-4-(methylamino)phenyl]pyrimidine-4-carboxylic acid

C14H13FN4O2 — CID 123549540

IUPAC6-amino-5-ethenyl-2-[2-fluoro-4-(methylamino)phenyl]pyrimidine-4-carboxylic acid
SMILESC=Cc1c(N)nc(-c2ccc(NC)cc2F)nc1C(=O)O
InChIInChI=1S/C14H13FN4O2/c1-3-8-11(14(20)21)18-13(19-12(8)16)9-5-4-7(17-2)6-10(9)15/h3-6,17H,1H2,2H3,(H,20,21)(H2,16,18,19)
InChIKeySCSSFVHSZMGQCQ-UHFFFAOYSA-N
MW288.28 g/mol
LogP2.25
Rot. Bonds4

About 6-amino-5-ethenyl-2-[2-fluoro-4-(methylamino)phenyl]pyrimidine-4-carboxylic acid

6-amino-5-ethenyl-2-[2-fluoro-4-(methylamino)phenyl]pyrimidine-4-carboxylic acid (PubChem CID 123549540) has the molecular formula C14H13FN4O2 and a molecular weight of 288.28 g/mol. Its IUPAC name is 6-amino-5-ethenyl-2-[2-fluoro-4-(methylamino)phenyl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-amino-5-ethenyl-2-[2-fluoro-4-(methylamino)phenyl]pyrimidine-4-carboxylic acid
PubChem CID123549540
Molecular FormulaC14H13FN4O2
Molecular Weight288.28 g/mol
Exact Mass288.10
IUPAC Name6-amino-5-ethenyl-2-[2-fluoro-4-(methylamino)phenyl]pyrimidine-4-carboxylic acid
SMILESC=Cc1c(N)nc(-c2ccc(NC)cc2F)nc1C(=O)O
InChIInChI=1S/C14H13FN4O2/c1-3-8-11(14(20)21)18-13(19-12(8)16)9-5-4-7(17-2)6-10(9)15/h3-6,17H,1H2,2H3,(H,20,21)(H2,16,18,19)
InChIKeySCSSFVHSZMGQCQ-UHFFFAOYSA-N
XLogP2.25
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.28
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

6-Methyl-2-[3-[[2-(trifluoromethyl)anilino]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid
CID 162655121
2-(4-Fluorophenyl)pyrimidine-4-carboxylic acid
CID 33777603
6-(Phenylamino)pyrimidine-4-carboxylic acid
CID 68556738
2-(Benzylamino)-6-[3-(2-carboxyethylcarbamothioylamino)propylamino]pyrimidine-4-carboxylic acid
CID 164612297
5-Amino-2-(2,6-difluorophenyl)pyrimidine-4-carboxylic acid
CID 66652343
2-[(4-Cyanophenyl)amino]pyrimidine-4-carboxylic acid
CID 71299225
6-((4-Fluorobenzyl)(methyl)amino)pyrimidine-4-carboxylic acid
CID 172055309
Methyl 2-chloro-6-((4-fluorobenzyl)(methyl)amino)pyrimidine-4-carboxylate
CID 172055325
6-(Methyl(4-(trifluoromethyl)benzyl)amino)pyrimidine-4-carboxylic acid
CID 172055332
Methyl 2-chloro-6-((4-(trifluoromethyl)benzyl)amino)pyrimidine-4-carboxylate
CID 172055340
6-Amino-5-chloro-2-(4-chloro-2-fluorophenyl)pyrimidine-4-carboxylic acid
CID 25173542
6-Chloro-2-(4-fluorophenyl)pyrimidine-4-carboxylic acid
CID 57431700

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-ethenyl-2-[2-fluoro-4-(methylamino)phenyl]pyrimidine-4-carboxylic acid?
The IUPAC name of 6-amino-5-ethenyl-2-[2-fluoro-4-(methylamino)phenyl]pyrimidine-4-carboxylic acid (CID 123549540) is 6-amino-5-ethenyl-2-[2-fluoro-4-(methylamino)phenyl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-amino-5-ethenyl-2-[2-fluoro-4-(methylamino)phenyl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-amino-5-ethenyl-2-[2-fluoro-4-(methylamino)phenyl]pyrimidine-4-carboxylic acid is C=Cc1c(N)nc(-c2ccc(NC)cc2F)nc1C(=O)O.
What is the InChIKey of 6-amino-5-ethenyl-2-[2-fluoro-4-(methylamino)phenyl]pyrimidine-4-carboxylic acid?
The InChIKey is SCSSFVHSZMGQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4O2/c1-3-8-11(14(20)21)18-13(19-12(8)16)9-5-4-7(17-2)6-10(9)15/h3-6,17H,1H2,2H3,(H,20,21)(H2,16,18,19).
What are the key properties of 6-amino-5-ethenyl-2-[2-fluoro-4-(methylamino)phenyl]pyrimidine-4-carboxylic acid?
6-amino-5-ethenyl-2-[2-fluoro-4-(methylamino)phenyl]pyrimidine-4-carboxylic acid has a molecular weight of 288.28 g/mol, XLogP of 2.25, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-ethenyl-2-[2-fluoro-4-(methylamino)phenyl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 123549540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).