4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrimidine-2-carbonitrile

C14H10N4O2 — CID 116900870

IUPAC4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrimidine-2-carbonitrile
SMILESCN1C(=O)COc2ccc(-c3ccnc(C#N)n3)cc21
InChIInChI=1S/C14H10N4O2/c1-18-11-6-9(2-3-12(11)20-8-14(18)19)10-4-5-16-13(7-15)17-10/h2-6H,8H2,1H3
InChIKeyMCDSMFGUUGBFNI-UHFFFAOYSA-N
MW266.26 g/mol
LogP1.37
Rot. Bonds1

About 4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrimidine-2-carbonitrile

4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrimidine-2-carbonitrile (PubChem CID 116900870) has the molecular formula C14H10N4O2 and a molecular weight of 266.26 g/mol. Its IUPAC name is 4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrimidine-2-carbonitrile
PubChem CID116900870
Molecular FormulaC14H10N4O2
Molecular Weight266.26 g/mol
Exact Mass266.08
IUPAC Name4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrimidine-2-carbonitrile
SMILESCN1C(=O)COc2ccc(-c3ccnc(C#N)n3)cc21
InChIInChI=1S/C14H10N4O2/c1-18-11-6-9(2-3-12(11)20-8-14(18)19)10-4-5-16-13(7-15)17-10/h2-6H,8H2,1H3
InChIKeyMCDSMFGUUGBFNI-UHFFFAOYSA-N
XLogP1.37
TPSA79.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1-methyl-2-oxo-3H-indol-5-yl)pyrimidine-2-carbonitrile
CID 116900839
6-[2-(cyclohexa-1,5-dien-1-ylamino)pyrimidin-4-yl]-4-methyl-1,4-benzoxazin-3-one
CID 163770888
(3,5-dimethoxyphenyl)-[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrimidin-2-yl]azanium
CID 142893432
6-(6-amino-2-methylpyrimidin-4-yl)-4-methyl-1,4-benzoxazin-3-one
CID 96667520
6-(4-methoxyphenyl)-4-methyl-1,4-benzoxazin-3-one
CID 117001096
6-[4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]-4-methyl-1,4-benzoxazin-3-one
CID 44722665
3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1,2-oxazole-5-carbonyl chloride
CID 82371328
6-(2-anilino-4-pyridinyl)-4-methyl-1,4-benzoxazin-3-one;ethane
CID 90868639
6-(6-amino-8-methylimidazo[1,2-a]pyridin-2-yl)-4-methyl-1,4-benzoxazin-3-one
CID 93206340
2-(1H-imidazol-2-yl)-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetonitrile
CID 116834598
4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl cyanide
CID 116918990
6-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-4-methyl-1,4-benzoxazin-3-one
CID 82360077

Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrimidine-2-carbonitrile?
The IUPAC name of 4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrimidine-2-carbonitrile (CID 116900870) is 4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrimidine-2-carbonitrile?
The canonical SMILES for 4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrimidine-2-carbonitrile is CN1C(=O)COc2ccc(-c3ccnc(C#N)n3)cc21.
What is the InChIKey of 4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrimidine-2-carbonitrile?
The InChIKey is MCDSMFGUUGBFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O2/c1-18-11-6-9(2-3-12(11)20-8-14(18)19)10-4-5-16-13(7-15)17-10/h2-6H,8H2,1H3.
What are the key properties of 4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrimidine-2-carbonitrile?
4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrimidine-2-carbonitrile has a molecular weight of 266.26 g/mol, XLogP of 1.37, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrimidine-2-carbonitrile is sourced from PubChem (CID 116900870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).