2-[(2-methoxyphenyl)methyl]-6-(propan-2-ylamino)pyrimidine-4-carboxylic acid

C16H19N3O3 — CID 82169905

IUPAC2-[(2-methoxyphenyl)methyl]-6-(propan-2-ylamino)pyrimidine-4-carboxylic acid
SMILESCOc1ccccc1Cc1nc(NC(C)C)cc(C(=O)O)n1
InChIInChI=1S/C16H19N3O3/c1-10(2)17-15-9-12(16(20)21)18-14(19-15)8-11-6-4-5-7-13(11)22-3/h4-7,9-10H,8H2,1-3H3,(H,20,21)(H,17,18,19)
InChIKeyAPLINIDYWLFQLQ-UHFFFAOYSA-N
MW301.35 g/mol
LogP2.59
Rot. Bonds6

About 2-[(2-methoxyphenyl)methyl]-6-(propan-2-ylamino)pyrimidine-4-carboxylic acid

2-[(2-methoxyphenyl)methyl]-6-(propan-2-ylamino)pyrimidine-4-carboxylic acid (PubChem CID 82169905) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 2-[(2-methoxyphenyl)methyl]-6-(propan-2-ylamino)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(2-methoxyphenyl)methyl]-6-(propan-2-ylamino)pyrimidine-4-carboxylic acid
PubChem CID82169905
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name2-[(2-methoxyphenyl)methyl]-6-(propan-2-ylamino)pyrimidine-4-carboxylic acid
SMILESCOc1ccccc1Cc1nc(NC(C)C)cc(C(=O)O)n1
InChIInChI=1S/C16H19N3O3/c1-10(2)17-15-9-12(16(20)21)18-14(19-15)8-11-6-4-5-7-13(11)22-3/h4-7,9-10H,8H2,1-3H3,(H,20,21)(H,17,18,19)
InChIKeyAPLINIDYWLFQLQ-UHFFFAOYSA-N
XLogP2.59
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(2-ethylphenoxy)ethyl]-6-(methylamino)pyrimidine-4-carboxylic acid
CID 82169776
N,6-diethyl-2-[(2-methoxyphenyl)methyl]pyrimidin-4-amine
CID 62190751
N-[(2-methoxyphenyl)methyl]-6-(propan-2-ylamino)pyridazine-3-carboxamide
CID 109109430
2-[2-[(2-methoxyphenyl)methyl]-4,6-dimethylpyrimidin-5-yl]propan-1-amine
CID 62746485
methyl 4-amino-2-[(2-methoxyphenyl)methyl]-6-methylpyrimidine-5-carboxylate
CID 116647642
(2-ethylphenyl) 6-(propan-2-ylamino)pyridine-2-carboxylate
CID 115498775
2-[(5-fluoro-2-methoxyphenyl)methyl]pyrimidine-4-carboxylic acid
CID 82302552
[2-[(2-methoxyphenyl)methyl]-4,6-dimethylpyrimidin-5-yl]methanol
CID 115070027
2-(2,2-dimethylhexan-3-ylamino)-6-(2-methoxyanilino)pyrimidine-4-carboxylic acid
CID 175357798
2-benzyl-6-methylpyrimidine-4-carboxylic acid
CID 62746068
N-[(2-methoxyphenyl)methyl]propan-2-amine
CID 11458027
N-[2-[1-(2-methoxyphenyl)ethylamino]ethyl]-2-methylpropanamide
CID 43202951

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxyphenyl)methyl]-6-(propan-2-ylamino)pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[(2-methoxyphenyl)methyl]-6-(propan-2-ylamino)pyrimidine-4-carboxylic acid (CID 82169905) is 2-[(2-methoxyphenyl)methyl]-6-(propan-2-ylamino)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[(2-methoxyphenyl)methyl]-6-(propan-2-ylamino)pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[(2-methoxyphenyl)methyl]-6-(propan-2-ylamino)pyrimidine-4-carboxylic acid is COc1ccccc1Cc1nc(NC(C)C)cc(C(=O)O)n1.
What is the InChIKey of 2-[(2-methoxyphenyl)methyl]-6-(propan-2-ylamino)pyrimidine-4-carboxylic acid?
The InChIKey is APLINIDYWLFQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-10(2)17-15-9-12(16(20)21)18-14(19-15)8-11-6-4-5-7-13(11)22-3/h4-7,9-10H,8H2,1-3H3,(H,20,21)(H,17,18,19).
What are the key properties of 2-[(2-methoxyphenyl)methyl]-6-(propan-2-ylamino)pyrimidine-4-carboxylic acid?
2-[(2-methoxyphenyl)methyl]-6-(propan-2-ylamino)pyrimidine-4-carboxylic acid has a molecular weight of 301.35 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxyphenyl)methyl]-6-(propan-2-ylamino)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 82169905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).