4-amino-2-[(2-methylphenyl)methyl]pyrimidine-5-carboxylic acid

C13H13N3O2 — CID 116640956

IUPAC4-amino-2-[(2-methylphenyl)methyl]pyrimidine-5-carboxylic acid
SMILESCc1ccccc1Cc1ncc(C(=O)O)c(N)n1
InChIInChI=1S/C13H13N3O2/c1-8-4-2-3-5-9(8)6-11-15-7-10(13(17)18)12(14)16-11/h2-5,7H,6H2,1H3,(H,17,18)(H2,14,15,16)
InChIKeyQVYLVASTFWECHG-UHFFFAOYSA-N
MW243.27 g/mol
LogP1.66
Rot. Bonds3

About 4-amino-2-[(2-methylphenyl)methyl]pyrimidine-5-carboxylic acid

4-amino-2-[(2-methylphenyl)methyl]pyrimidine-5-carboxylic acid (PubChem CID 116640956) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 4-amino-2-[(2-methylphenyl)methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-amino-2-[(2-methylphenyl)methyl]pyrimidine-5-carboxylic acid
PubChem CID116640956
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name4-amino-2-[(2-methylphenyl)methyl]pyrimidine-5-carboxylic acid
SMILESCc1ccccc1Cc1ncc(C(=O)O)c(N)n1
InChIInChI=1S/C13H13N3O2/c1-8-4-2-3-5-9(8)6-11-15-7-10(13(17)18)12(14)16-11/h2-5,7H,6H2,1H3,(H,17,18)(H2,14,15,16)
InChIKeyQVYLVASTFWECHG-UHFFFAOYSA-N
XLogP1.66
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-2-[(2-methylphenyl)methyl]pyrimidine-5-carboxamide
CID 116647848
4-amino-2-[(2,4-dichlorophenyl)methyl]pyrimidine-5-carboxylic acid
CID 116640812
4-amino-2-[(dimethylamino)methyl]pyrimidine-5-carboxylic acid
CID 116640960
2-[(2-bromophenyl)methyl]-5-methylpyrimidine-4-carboxylic acid
CID 114244985
4-amino-2-(tert-butylsulfanylmethyl)pyrimidine-5-carboxylic acid
CID 116640822
1-[4-methyl-2-[(2-methylphenyl)methyl]pyrimidin-5-yl]ethanol
CID 62770681
(1R)-1-[4-methyl-2-[(2-methylphenyl)methyl]pyrimidin-5-yl]ethanol
CID 103431391
4-methyl-2-[(2-methylphenyl)methyl]pyrimidine
CID 21028246
2-[(2,6-dimethylphenyl)methyl]benzoic acid
CID 158215525
methyl 4-amino-2-[(2,4-dichlorophenyl)methyl]pyrimidine-5-carboxylate
CID 116646746
2-[(2-fluorophenyl)methyl]-5-(2-methylpropanoyl)pyrimidine-4-carboxylic acid
CID 82170437
6-(dimethylamino)-2-[(2-methylphenyl)methyl]pyrimidine-4-carboxylic acid
CID 82170163

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(2-methylphenyl)methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-amino-2-[(2-methylphenyl)methyl]pyrimidine-5-carboxylic acid (CID 116640956) is 4-amino-2-[(2-methylphenyl)methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-amino-2-[(2-methylphenyl)methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-amino-2-[(2-methylphenyl)methyl]pyrimidine-5-carboxylic acid is Cc1ccccc1Cc1ncc(C(=O)O)c(N)n1.
What is the InChIKey of 4-amino-2-[(2-methylphenyl)methyl]pyrimidine-5-carboxylic acid?
The InChIKey is QVYLVASTFWECHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-8-4-2-3-5-9(8)6-11-15-7-10(13(17)18)12(14)16-11/h2-5,7H,6H2,1H3,(H,17,18)(H2,14,15,16).
What are the key properties of 4-amino-2-[(2-methylphenyl)methyl]pyrimidine-5-carboxylic acid?
4-amino-2-[(2-methylphenyl)methyl]pyrimidine-5-carboxylic acid has a molecular weight of 243.27 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(2-methylphenyl)methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 116640956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).