4-(3-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile

C12H9N3O2 — CID 135518067

IUPAC4-(3-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCOc1cccc(-c2nc[nH]c(=O)c2C#N)c1
InChIInChI=1S/C12H9N3O2/c1-17-9-4-2-3-8(5-9)11-10(6-13)12(16)15-7-14-11/h2-5,7H,1H3,(H,14,15,16)
InChIKeyRCWLDYNGEJYQCB-UHFFFAOYSA-N
MW227.22 g/mol
LogP1.32
Rot. Bonds2

About 4-(3-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile

4-(3-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 135518067) has the molecular formula C12H9N3O2 and a molecular weight of 227.22 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(3-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID135518067
Molecular FormulaC12H9N3O2
Molecular Weight227.22 g/mol
Exact Mass227.07
IUPAC Name4-(3-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCOc1cccc(-c2nc[nH]c(=O)c2C#N)c1
InChIInChI=1S/C12H9N3O2/c1-17-9-4-2-3-8(5-9)11-10(6-13)12(16)15-7-14-11/h2-5,7H,1H3,(H,14,15,16)
InChIKeyRCWLDYNGEJYQCB-UHFFFAOYSA-N
XLogP1.32
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-oxo-4-[3-(trifluoromethoxy)phenyl]-1H-pyrimidine-5-carbonitrile
CID 135524484
4-(3-methoxyphenyl)-5-methyl-1H-pyrimidin-6-one
CID 136692138
4-(4-methoxy-3-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135465859
6-oxo-4-(4-propan-2-ylphenyl)-1H-pyrimidine-5-carbonitrile
CID 135518077
2,6-bis(3-methoxyphenyl)-4-phenylpyridine-3,5-dicarbonitrile
CID 176522061
2-hydroxy-4-(3-methoxyphenyl)-6-oxo-1H-pyridine-3-carbonitrile
CID 116862214
4-[2-(dimethylamino)ethenyl]-5-(3-methoxyphenyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 88707351
7-(3-methoxyphenyl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 135856872
2-amino-4-[2-(3-methoxyphenyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393888
6-(3-methoxyphenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 135836115
4-[2-(3-methoxyphenyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584675
2-[(4-fluorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135517764

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-(3-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile (CID 135518067) is 4-(3-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(3-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(3-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile is COc1cccc(-c2nc[nH]c(=O)c2C#N)c1.
What is the InChIKey of 4-(3-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is RCWLDYNGEJYQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2/c1-17-9-4-2-3-8(5-9)11-10(6-13)12(16)15-7-14-11/h2-5,7H,1H3,(H,14,15,16).
What are the key properties of 4-(3-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
4-(3-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 227.22 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135518067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).