2-amino-4-(3,4-dimethoxyphenyl)-1H-pyrimidin-6-one

C12H13N3O3 — CID 135981195

IUPAC2-amino-4-(3,4-dimethoxyphenyl)-1H-pyrimidin-6-one
SMILESCOc1ccc(-c2cc(=O)[nH]c(N)n2)cc1OC
InChIInChI=1S/C12H13N3O3/c1-17-9-4-3-7(5-10(9)18-2)8-6-11(16)15-12(13)14-8/h3-6H,1-2H3,(H3,13,14,15,16)
InChIKeyWHXFNLBTHUVWTP-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.04
Rot. Bonds3

About 2-amino-4-(3,4-dimethoxyphenyl)-1H-pyrimidin-6-one

2-amino-4-(3,4-dimethoxyphenyl)-1H-pyrimidin-6-one (PubChem CID 135981195) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-amino-4-(3,4-dimethoxyphenyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-amino-4-(3,4-dimethoxyphenyl)-1H-pyrimidin-6-one
PubChem CID135981195
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name2-amino-4-(3,4-dimethoxyphenyl)-1H-pyrimidin-6-one
SMILESCOc1ccc(-c2cc(=O)[nH]c(N)n2)cc1OC
InChIInChI=1S/C12H13N3O3/c1-17-9-4-3-7(5-10(9)18-2)8-6-11(16)15-12(13)14-8/h3-6H,1-2H3,(H3,13,14,15,16)
InChIKeyWHXFNLBTHUVWTP-UHFFFAOYSA-N
XLogP1.04
TPSA90.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,4-Dimethoxyphenyl)-1H-pyrazol-5-ol
CID 613230
2-Amino-6-(4-methoxyphenyl)pyrimidin-4-ol
CID 135648979
2-Amino-6-(4-(benzyloxy)phenyl)pyrimidin-4(3H)-one
CID 136224231
2-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one
CID 135857459
2-amino-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-1H-pyrimidin-6-one
CID 136216655
2-amino-4-[4-(2-methylpropoxy)phenyl]-1H-pyrimidin-6-one
CID 136216668
2-amino-4-[4-(4-hydroxybutoxy)phenyl]-1H-pyrimidin-6-one
CID 136241441
2-amino-4-[4-(oxolan-3-ylmethoxy)phenyl]-1H-pyrimidin-6-one
CID 136241442
2-amino-4-[3-(trifluoromethoxy)phenyl]-1H-pyrimidin-6-one
CID 136241652
2-amino-4-[4-(2,2-dimethylpropoxy)phenyl]-1H-pyrimidin-6-one
CID 136245103
2-amino-4-[4-(2,2-dimethylpropoxy)-3-(trifluoromethoxy)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 136245107
6-(3,4-dimethoxyphenyl)-2-(phenylamino)pyrimidin-4(3H)-one
CID 135645511

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3,4-dimethoxyphenyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-amino-4-(3,4-dimethoxyphenyl)-1H-pyrimidin-6-one (CID 135981195) is 2-amino-4-(3,4-dimethoxyphenyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-amino-4-(3,4-dimethoxyphenyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-amino-4-(3,4-dimethoxyphenyl)-1H-pyrimidin-6-one is COc1ccc(-c2cc(=O)[nH]c(N)n2)cc1OC.
What is the InChIKey of 2-amino-4-(3,4-dimethoxyphenyl)-1H-pyrimidin-6-one?
The InChIKey is WHXFNLBTHUVWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-17-9-4-3-7(5-10(9)18-2)8-6-11(16)15-12(13)14-8/h3-6H,1-2H3,(H3,13,14,15,16).
What are the key properties of 2-amino-4-(3,4-dimethoxyphenyl)-1H-pyrimidin-6-one?
2-amino-4-(3,4-dimethoxyphenyl)-1H-pyrimidin-6-one has a molecular weight of 247.25 g/mol, XLogP of 1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3,4-dimethoxyphenyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135981195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).