6-(butan-2-ylamino)-2-(4-fluorophenyl)pyrimidine-4-carboxylic acid

C15H16FN3O2 — CID 82170035

IUPAC6-(butan-2-ylamino)-2-(4-fluorophenyl)pyrimidine-4-carboxylic acid
SMILESCCC(C)Nc1cc(C(=O)O)nc(-c2ccc(F)cc2)n1
InChIInChI=1S/C15H16FN3O2/c1-3-9(2)17-13-8-12(15(20)21)18-14(19-13)10-4-6-11(16)7-5-10/h4-9H,3H2,1-2H3,(H,20,21)(H,17,18,19)
InChIKeyNCDBTDLQDRKOFX-UHFFFAOYSA-N
MW289.31 g/mol
LogP3.19
Rot. Bonds5

About 6-(butan-2-ylamino)-2-(4-fluorophenyl)pyrimidine-4-carboxylic acid

6-(butan-2-ylamino)-2-(4-fluorophenyl)pyrimidine-4-carboxylic acid (PubChem CID 82170035) has the molecular formula C15H16FN3O2 and a molecular weight of 289.31 g/mol. Its IUPAC name is 6-(butan-2-ylamino)-2-(4-fluorophenyl)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-(butan-2-ylamino)-2-(4-fluorophenyl)pyrimidine-4-carboxylic acid
PubChem CID82170035
Molecular FormulaC15H16FN3O2
Molecular Weight289.31 g/mol
Exact Mass289.12
IUPAC Name6-(butan-2-ylamino)-2-(4-fluorophenyl)pyrimidine-4-carboxylic acid
SMILESCCC(C)Nc1cc(C(=O)O)nc(-c2ccc(F)cc2)n1
InChIInChI=1S/C15H16FN3O2/c1-3-9(2)17-13-8-12(15(20)21)18-14(19-13)10-4-6-11(16)7-5-10/h4-9H,3H2,1-2H3,(H,20,21)(H,17,18,19)
InChIKeyNCDBTDLQDRKOFX-UHFFFAOYSA-N
XLogP3.19
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-(ethylamino)-2-(4-fluorophenyl)pyrimidine-4-carboxylic acid
CID 82169806
2-[4-(4-fluorophenoxy)phenyl]-6-[(1-methoxy-1-oxopropan-2-yl)amino]pyrimidine-4-carboxylic acid
CID 71283696
6-(butan-2-ylamino)-N-[(2-fluorophenyl)methyl]-2-phenylpyrimidine-4-carboxamide
CID 112852508
2-(4-chlorophenyl)-6-(propan-2-ylamino)pyrimidine-4-carboxylic acid
CID 82169881
6-(butan-2-ylamino)-N-[(4-methylphenyl)methyl]-2-phenylpyrimidine-4-carboxamide
CID 112852505
6-(butan-2-ylamino)-2-phenyl-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 112852515
6-(butan-2-ylamino)-N-(2-methoxyethyl)-2-phenylpyrimidine-4-carboxamide
CID 112852490
6-(butan-2-ylamino)-N-(4-fluorophenyl)-2-methylpyrimidine-4-carboxamide
CID 109362419
6-(butan-2-ylamino)-2-phenyl-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide
CID 112852514
6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxylic acid;tert-butyl 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxylate
CID 161296573
6-(butan-2-ylamino)-N-(4-ethoxyphenyl)-2-phenylpyrimidine-4-carboxamide
CID 112852541
methyl 2-[[6-carbamoyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]propanoate
CID 71283438

Frequently Asked Questions

What is the IUPAC name of 6-(butan-2-ylamino)-2-(4-fluorophenyl)pyrimidine-4-carboxylic acid?
The IUPAC name of 6-(butan-2-ylamino)-2-(4-fluorophenyl)pyrimidine-4-carboxylic acid (CID 82170035) is 6-(butan-2-ylamino)-2-(4-fluorophenyl)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-(butan-2-ylamino)-2-(4-fluorophenyl)pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-(butan-2-ylamino)-2-(4-fluorophenyl)pyrimidine-4-carboxylic acid is CCC(C)Nc1cc(C(=O)O)nc(-c2ccc(F)cc2)n1.
What is the InChIKey of 6-(butan-2-ylamino)-2-(4-fluorophenyl)pyrimidine-4-carboxylic acid?
The InChIKey is NCDBTDLQDRKOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O2/c1-3-9(2)17-13-8-12(15(20)21)18-14(19-13)10-4-6-11(16)7-5-10/h4-9H,3H2,1-2H3,(H,20,21)(H,17,18,19).
What are the key properties of 6-(butan-2-ylamino)-2-(4-fluorophenyl)pyrimidine-4-carboxylic acid?
6-(butan-2-ylamino)-2-(4-fluorophenyl)pyrimidine-4-carboxylic acid has a molecular weight of 289.31 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(butan-2-ylamino)-2-(4-fluorophenyl)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 82170035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).