2-(1-ethoxy-4,4-dimethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carbonitrile

C15H21N3O2 — CID 116782608

IUPAC2-(1-ethoxy-4,4-dimethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCCOC1(c2ncc(C#N)c(=O)[nH]2)CCC(C)(C)CC1
InChIInChI=1S/C15H21N3O2/c1-4-20-15(7-5-14(2,3)6-8-15)13-17-10-11(9-16)12(19)18-13/h10H,4-8H2,1-3H3,(H,17,18,19)
InChIKeyNOAZWMQDEDSIIF-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.47
Rot. Bonds3

About 2-(1-ethoxy-4,4-dimethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carbonitrile

2-(1-ethoxy-4,4-dimethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 116782608) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-(1-ethoxy-4,4-dimethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(1-ethoxy-4,4-dimethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID116782608
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name2-(1-ethoxy-4,4-dimethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCCOC1(c2ncc(C#N)c(=O)[nH]2)CCC(C)(C)CC1
InChIInChI=1S/C15H21N3O2/c1-4-20-15(7-5-14(2,3)6-8-15)13-17-10-11(9-16)12(19)18-13/h10H,4-8H2,1-3H3,(H,17,18,19)
InChIKeyNOAZWMQDEDSIIF-UHFFFAOYSA-N
XLogP2.47
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(1-ethoxy-4,4-dimethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1-ethoxy-4,4-dimethylcyclohexyl)-4-ethyl-5-methyl-1H-pyrimidin-6-one
CID 136963802
3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 137017896
2-ethylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 658007
5-bromo-2-(1-ethoxy-4-methylcyclohexyl)-4-ethyl-1H-pyrimidin-6-one
CID 136963951
5-bromo-2-(1-ethoxycyclopentyl)-4-propyl-1H-pyrimidin-6-one
CID 136963889
2-(4-ethoxyoxan-4-yl)-1H-imidazole-5-carbaldehyde
CID 116782023
1-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 79874883
2-(1-ethoxycyclopentyl)-4-ethyl-5-methyl-1H-pyrimidin-6-one
CID 136963792
2-(1-ethoxy-4-methylcyclohexyl)-4-ethyl-5-iodo-1H-pyrimidin-6-one
CID 136963971
2-(1-methoxybutyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 116734529
2-(1-ethoxy-4,4-dimethylcyclohexyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476925
2-(1-ethoxycyclopentyl)-5-iodo-4-methyl-1H-pyrimidin-6-one
CID 136963871

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethoxy-4,4-dimethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-(1-ethoxy-4,4-dimethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carbonitrile (CID 116782608) is 2-(1-ethoxy-4,4-dimethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(1-ethoxy-4,4-dimethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(1-ethoxy-4,4-dimethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carbonitrile is CCOC1(c2ncc(C#N)c(=O)[nH]2)CCC(C)(C)CC1.
What is the InChIKey of 2-(1-ethoxy-4,4-dimethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is NOAZWMQDEDSIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-4-20-15(7-5-14(2,3)6-8-15)13-17-10-11(9-16)12(19)18-13/h10H,4-8H2,1-3H3,(H,17,18,19).
What are the key properties of 2-(1-ethoxy-4,4-dimethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
2-(1-ethoxy-4,4-dimethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 275.35 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethoxy-4,4-dimethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 116782608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).