2-amino-6-methyl-3-[(4-nitrophenyl)methyl]pyrimidin-4-one

C12H12N4O3 — CID 3735058

IUPAC2-amino-6-methyl-3-[(4-nitrophenyl)methyl]pyrimidin-4-one
SMILESCc1cc(=O)n(Cc2ccc([N+](=O)[O-])cc2)c(N)n1
InChIInChI=1S/C12H12N4O3/c1-8-6-11(17)15(12(13)14-8)7-9-2-4-10(5-3-9)16(18)19/h2-6H,7H2,1H3,(H2,13,14)
InChIKeyPMEKJNBWIPGACV-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.09
Rot. Bonds3

About 2-amino-6-methyl-3-[(4-nitrophenyl)methyl]pyrimidin-4-one

2-amino-6-methyl-3-[(4-nitrophenyl)methyl]pyrimidin-4-one (PubChem CID 3735058) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is 2-amino-6-methyl-3-[(4-nitrophenyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-6-methyl-3-[(4-nitrophenyl)methyl]pyrimidin-4-one
PubChem CID3735058
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC Name2-amino-6-methyl-3-[(4-nitrophenyl)methyl]pyrimidin-4-one
SMILESCc1cc(=O)n(Cc2ccc([N+](=O)[O-])cc2)c(N)n1
InChIInChI=1S/C12H12N4O3/c1-8-6-11(17)15(12(13)14-8)7-9-2-4-10(5-3-9)16(18)19/h2-6H,7H2,1H3,(H2,13,14)
InChIKeyPMEKJNBWIPGACV-UHFFFAOYSA-N
XLogP1.09
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-methyl-3-[(4-nitrophenyl)methyl]pyrimidin-4-one?
The IUPAC name of 2-amino-6-methyl-3-[(4-nitrophenyl)methyl]pyrimidin-4-one (CID 3735058) is 2-amino-6-methyl-3-[(4-nitrophenyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 2-amino-6-methyl-3-[(4-nitrophenyl)methyl]pyrimidin-4-one?
The canonical SMILES for 2-amino-6-methyl-3-[(4-nitrophenyl)methyl]pyrimidin-4-one is Cc1cc(=O)n(Cc2ccc([N+](=O)[O-])cc2)c(N)n1.
What is the InChIKey of 2-amino-6-methyl-3-[(4-nitrophenyl)methyl]pyrimidin-4-one?
The InChIKey is PMEKJNBWIPGACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3/c1-8-6-11(17)15(12(13)14-8)7-9-2-4-10(5-3-9)16(18)19/h2-6H,7H2,1H3,(H2,13,14).
What are the key properties of 2-amino-6-methyl-3-[(4-nitrophenyl)methyl]pyrimidin-4-one?
2-amino-6-methyl-3-[(4-nitrophenyl)methyl]pyrimidin-4-one has a molecular weight of 260.25 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-methyl-3-[(4-nitrophenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 3735058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).