1-[(3-amino-4-methoxyphenyl)methyl]pyrimidin-2-one

C12H13N3O2 — CID 28537698

IUPAC1-[(3-amino-4-methoxyphenyl)methyl]pyrimidin-2-one
SMILESCOc1ccc(Cn2cccnc2=O)cc1N
InChIInChI=1S/C12H13N3O2/c1-17-11-4-3-9(7-10(11)13)8-15-6-2-5-14-12(15)16/h2-7H,8,13H2,1H3
InChIKeyOIVNCYGRLITMIO-UHFFFAOYSA-N
MW231.25 g/mol
LogP0.88
Rot. Bonds3

About 1-[(3-amino-4-methoxyphenyl)methyl]pyrimidin-2-one

1-[(3-amino-4-methoxyphenyl)methyl]pyrimidin-2-one (PubChem CID 28537698) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 1-[(3-amino-4-methoxyphenyl)methyl]pyrimidin-2-one.

Molecular Properties

Compound Name1-[(3-amino-4-methoxyphenyl)methyl]pyrimidin-2-one
PubChem CID28537698
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name1-[(3-amino-4-methoxyphenyl)methyl]pyrimidin-2-one
SMILESCOc1ccc(Cn2cccnc2=O)cc1N
InChIInChI=1S/C12H13N3O2/c1-17-11-4-3-9(7-10(11)13)8-15-6-2-5-14-12(15)16/h2-7H,8,13H2,1H3
InChIKeyOIVNCYGRLITMIO-UHFFFAOYSA-N
XLogP0.88
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-amino-4-methoxyphenyl)methyl]pyrimidin-2-one?
The IUPAC name of 1-[(3-amino-4-methoxyphenyl)methyl]pyrimidin-2-one (CID 28537698) is 1-[(3-amino-4-methoxyphenyl)methyl]pyrimidin-2-one.
What is the SMILES notation for 1-[(3-amino-4-methoxyphenyl)methyl]pyrimidin-2-one?
The canonical SMILES for 1-[(3-amino-4-methoxyphenyl)methyl]pyrimidin-2-one is COc1ccc(Cn2cccnc2=O)cc1N.
What is the InChIKey of 1-[(3-amino-4-methoxyphenyl)methyl]pyrimidin-2-one?
The InChIKey is OIVNCYGRLITMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-17-11-4-3-9(7-10(11)13)8-15-6-2-5-14-12(15)16/h2-7H,8,13H2,1H3.
What are the key properties of 1-[(3-amino-4-methoxyphenyl)methyl]pyrimidin-2-one?
1-[(3-amino-4-methoxyphenyl)methyl]pyrimidin-2-one has a molecular weight of 231.25 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-amino-4-methoxyphenyl)methyl]pyrimidin-2-one is sourced from PubChem (CID 28537698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).