2-[2-(4-ethoxyanilino)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetonitrile

C15H16N4O2 — CID 135727303

IUPAC2-[2-(4-ethoxyanilino)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetonitrile
SMILESCCOc1ccc(Nc2nc(C)c(CC#N)c(=O)[nH]2)cc1
InChIInChI=1S/C15H16N4O2/c1-3-21-12-6-4-11(5-7-12)18-15-17-10(2)13(8-9-16)14(20)19-15/h4-7H,3,8H2,1-2H3,(H2,17,18,19,20)
InChIKeyKQTDVZQKBTZFFL-UHFFFAOYSA-N
MW284.32 g/mol
LogP2.29
Rot. Bonds5

About 2-[2-(4-ethoxyanilino)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetonitrile

2-[2-(4-ethoxyanilino)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetonitrile (PubChem CID 135727303) has the molecular formula C15H16N4O2 and a molecular weight of 284.32 g/mol. Its IUPAC name is 2-[2-(4-ethoxyanilino)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-(4-ethoxyanilino)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetonitrile
PubChem CID135727303
Molecular FormulaC15H16N4O2
Molecular Weight284.32 g/mol
Exact Mass284.13
IUPAC Name2-[2-(4-ethoxyanilino)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetonitrile
SMILESCCOc1ccc(Nc2nc(C)c(CC#N)c(=O)[nH]2)cc1
InChIInChI=1S/C15H16N4O2/c1-3-21-12-6-4-11(5-7-12)18-15-17-10(2)13(8-9-16)14(20)19-15/h4-7H,3,8H2,1-2H3,(H2,17,18,19,20)
InChIKeyKQTDVZQKBTZFFL-UHFFFAOYSA-N
XLogP2.29
TPSA90.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-ethoxyanilino)-4-methyl-5-propyl-1H-pyrimidin-6-one
CID 135629152
2-(4-ethoxyanilino)-4-methyl-1H-pyrimidin-6-one
CID 135645208
2-(4-chloroanilino)-5-ethyl-4-methyl-1H-pyrimidin-6-one
CID 136740952
2-(4-ethylanilino)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 135612053
2-(4-fluoroanilino)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 135612041
2-(4-anilinoanilino)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 135612093
2-(4-butylanilino)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 135612055
2-amino-4-(cyanomethyl)-6-(4-ethoxyanilino)pyridine-3,5-dicarbonitrile
CID 7996711
2-anilino-5-benzyl-4-methyl-1H-pyrimidin-6-one
CID 135645206
2-(4-ethoxyanilino)-4-(4-methoxyphenyl)-1H-pyrimidin-6-one
CID 135727215
5-(4-ethoxyanilino)-6-methyl-2H-1,2,4-triazin-3-one
CID 7213919
8-(4-ethoxyanilino)-1,3-dimethyl-7H-purine-2,6-dione
CID 944831

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethoxyanilino)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetonitrile?
The IUPAC name of 2-[2-(4-ethoxyanilino)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetonitrile (CID 135727303) is 2-[2-(4-ethoxyanilino)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetonitrile.
What is the SMILES notation for 2-[2-(4-ethoxyanilino)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetonitrile?
The canonical SMILES for 2-[2-(4-ethoxyanilino)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetonitrile is CCOc1ccc(Nc2nc(C)c(CC#N)c(=O)[nH]2)cc1.
What is the InChIKey of 2-[2-(4-ethoxyanilino)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetonitrile?
The InChIKey is KQTDVZQKBTZFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2/c1-3-21-12-6-4-11(5-7-12)18-15-17-10(2)13(8-9-16)14(20)19-15/h4-7H,3,8H2,1-2H3,(H2,17,18,19,20).
What are the key properties of 2-[2-(4-ethoxyanilino)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetonitrile?
2-[2-(4-ethoxyanilino)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetonitrile has a molecular weight of 284.32 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethoxyanilino)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetonitrile is sourced from PubChem (CID 135727303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).