2-[(4-fluoro-3,5-dimethylphenyl)methylamino]-4-methylpyrimidine-5-carboxylic acid

C15H16FN3O2 — CID 83180580

IUPAC2-[(4-fluoro-3,5-dimethylphenyl)methylamino]-4-methylpyrimidine-5-carboxylic acid
SMILESCc1cc(CNc2ncc(C(=O)O)c(C)n2)cc(C)c1F
InChIInChI=1S/C15H16FN3O2/c1-8-4-11(5-9(2)13(8)16)6-17-15-18-7-12(14(20)21)10(3)19-15/h4-5,7H,6H2,1-3H3,(H,20,21)(H,17,18,19)
InChIKeyXVHQUCBMQDFTBI-UHFFFAOYSA-N
MW289.31 g/mol
LogP2.85
Rot. Bonds4

About 2-[(4-fluoro-3,5-dimethylphenyl)methylamino]-4-methylpyrimidine-5-carboxylic acid

2-[(4-fluoro-3,5-dimethylphenyl)methylamino]-4-methylpyrimidine-5-carboxylic acid (PubChem CID 83180580) has the molecular formula C15H16FN3O2 and a molecular weight of 289.31 g/mol. Its IUPAC name is 2-[(4-fluoro-3,5-dimethylphenyl)methylamino]-4-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[(4-fluoro-3,5-dimethylphenyl)methylamino]-4-methylpyrimidine-5-carboxylic acid
PubChem CID83180580
Molecular FormulaC15H16FN3O2
Molecular Weight289.31 g/mol
Exact Mass289.12
IUPAC Name2-[(4-fluoro-3,5-dimethylphenyl)methylamino]-4-methylpyrimidine-5-carboxylic acid
SMILESCc1cc(CNc2ncc(C(=O)O)c(C)n2)cc(C)c1F
InChIInChI=1S/C15H16FN3O2/c1-8-4-11(5-9(2)13(8)16)6-17-15-18-7-12(14(20)21)10(3)19-15/h4-5,7H,6H2,1-3H3,(H,20,21)(H,17,18,19)
InChIKeyXVHQUCBMQDFTBI-UHFFFAOYSA-N
XLogP2.85
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-2-(2,4,6-trimethylanilino)pyrimidine-5-carboxylic acid
CID 83181871
2-[(2-ethylphenyl)methylamino]-4-methylpyrimidine-5-carboxylic acid
CID 83181251
4-methyl-2-(1,3-thiazol-4-ylmethylamino)pyrimidine-5-carboxylic acid
CID 83181391
2-(methoxyamino)-4-methylpyrimidine-5-carboxylic acid
CID 90980975
4-methyl-2-[(6-methyl-2-pyridinyl)methylamino]pyrimidine-5-carboxylic acid
CID 83181382
N-[(4-fluoro-3,5-dimethylphenyl)methyl]quinazolin-2-amine
CID 114789197
3-[(4-fluoro-3,5-dimethylphenyl)methylamino]pyridazine-4-carboxylic acid
CID 80517089
2-(cyclopentylmethylamino)-4-methylpyrimidine-5-carboxylic acid
CID 83181809
4-methyl-2-(pyridazin-3-ylmethylamino)pyrimidine-5-carboxylic acid
CID 106896468
2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-4-methylpyrimidine-5-carboxylic acid
CID 83182016
2-amino-4-[(4-fluoro-3,5-dimethylphenyl)methylamino]benzoic acid
CID 104500786
2-[2-[ethyl(methyl)amino]ethylamino]-4-methylpyrimidine-5-carboxylic acid
CID 83181383

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-3,5-dimethylphenyl)methylamino]-4-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-[(4-fluoro-3,5-dimethylphenyl)methylamino]-4-methylpyrimidine-5-carboxylic acid (CID 83180580) is 2-[(4-fluoro-3,5-dimethylphenyl)methylamino]-4-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[(4-fluoro-3,5-dimethylphenyl)methylamino]-4-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[(4-fluoro-3,5-dimethylphenyl)methylamino]-4-methylpyrimidine-5-carboxylic acid is Cc1cc(CNc2ncc(C(=O)O)c(C)n2)cc(C)c1F.
What is the InChIKey of 2-[(4-fluoro-3,5-dimethylphenyl)methylamino]-4-methylpyrimidine-5-carboxylic acid?
The InChIKey is XVHQUCBMQDFTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O2/c1-8-4-11(5-9(2)13(8)16)6-17-15-18-7-12(14(20)21)10(3)19-15/h4-5,7H,6H2,1-3H3,(H,20,21)(H,17,18,19).
What are the key properties of 2-[(4-fluoro-3,5-dimethylphenyl)methylamino]-4-methylpyrimidine-5-carboxylic acid?
2-[(4-fluoro-3,5-dimethylphenyl)methylamino]-4-methylpyrimidine-5-carboxylic acid has a molecular weight of 289.31 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-3,5-dimethylphenyl)methylamino]-4-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 83180580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).