2-amino-5-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one

C12H13N3O — CID 22380532

IUPAC2-amino-5-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one
SMILESCc1ccc(Cc2cnc(N)[nH]c2=O)cc1
InChIInChI=1S/C12H13N3O/c1-8-2-4-9(5-3-8)6-10-7-14-12(13)15-11(10)16/h2-5,7H,6H2,1H3,(H3,13,14,15,16)
InChIKeyKKXATVQKVZWQNM-UHFFFAOYSA-N
MW215.26 g/mol
LogP1.25
Rot. Bonds2

About 2-amino-5-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one

2-amino-5-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one (PubChem CID 22380532) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is 2-amino-5-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-amino-5-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one
PubChem CID22380532
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name2-amino-5-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one
SMILESCc1ccc(Cc2cnc(N)[nH]c2=O)cc1
InChIInChI=1S/C12H13N3O/c1-8-2-4-9(5-3-8)6-10-7-14-12(13)15-11(10)16/h2-5,7H,6H2,1H3,(H3,13,14,15,16)
InChIKeyKKXATVQKVZWQNM-UHFFFAOYSA-N
XLogP1.25
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-amino-5-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one (CID 22380532) is 2-amino-5-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-amino-5-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-amino-5-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one is Cc1ccc(Cc2cnc(N)[nH]c2=O)cc1.
What is the InChIKey of 2-amino-5-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one?
The InChIKey is KKXATVQKVZWQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O/c1-8-2-4-9(5-3-8)6-10-7-14-12(13)15-11(10)16/h2-5,7H,6H2,1H3,(H3,13,14,15,16).
What are the key properties of 2-amino-5-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one?
2-amino-5-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one has a molecular weight of 215.26 g/mol, XLogP of 1.25, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 22380532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).