2-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-4-carboxylic acid

C14H15N3O3 — CID 107553225

IUPAC2-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-4-carboxylic acid
SMILESCOc1ccc(CNc2nc(C)cc(C(=O)O)n2)cc1
InChIInChI=1S/C14H15N3O3/c1-9-7-12(13(18)19)17-14(16-9)15-8-10-3-5-11(20-2)6-4-10/h3-7H,8H2,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyYTIXRDYGYZTFJI-UHFFFAOYSA-N
MW273.29 g/mol
LogP2.10
Rot. Bonds5

About 2-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-4-carboxylic acid

2-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-4-carboxylic acid (PubChem CID 107553225) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-4-carboxylic acid
PubChem CID107553225
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name2-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-4-carboxylic acid
SMILESCOc1ccc(CNc2nc(C)cc(C(=O)O)n2)cc1
InChIInChI=1S/C14H15N3O3/c1-9-7-12(13(18)19)17-14(16-9)15-8-10-3-5-11(20-2)6-4-10/h3-7H,8H2,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyYTIXRDYGYZTFJI-UHFFFAOYSA-N
XLogP2.10
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(4-methoxyphenyl)ethylamino]-6-methylpyrimidine-4-carboxylic acid
CID 107553220
[2-[(4-methoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109322458
2-(benzylamino)-N-(4-methoxyphenyl)-6-methylpyrimidine-4-carboxamide
CID 109327159
N-(4-chlorophenyl)-2-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-4-carboxamide
CID 109329281
N-(2,4-dimethylphenyl)-2-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-4-carboxamide
CID 109329264
N-(2-ethylphenyl)-2-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-4-carboxamide
CID 109329270
2-[(4-fluorophenyl)methylamino]-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-4-carboxamide
CID 109328638
N-(2-fluorophenyl)-2-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-4-carboxamide
CID 109329277
N-(2,4-dimethoxyphenyl)-6-methyl-2-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide
CID 109327859
2-[(4-fluorophenyl)methylamino]-N-(3-methoxyphenyl)-6-methylpyrimidine-4-carboxamide
CID 109328692
2-(benzylamino)-N-[2-(3-methoxyphenyl)ethyl]-6-methylpyrimidine-4-carboxamide
CID 109327090
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(4-methoxyphenyl)methyl]butanamide
CID 108787746

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-4-carboxylic acid?
The IUPAC name of 2-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-4-carboxylic acid (CID 107553225) is 2-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-4-carboxylic acid is COc1ccc(CNc2nc(C)cc(C(=O)O)n2)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-4-carboxylic acid?
The InChIKey is YTIXRDYGYZTFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-9-7-12(13(18)19)17-14(16-9)15-8-10-3-5-11(20-2)6-4-10/h3-7H,8H2,1-2H3,(H,18,19)(H,15,16,17).
What are the key properties of 2-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-4-carboxylic acid?
2-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-4-carboxylic acid has a molecular weight of 273.29 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 107553225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).