4-chloro-2-(1-methoxy-4,4-dimethylcyclohexyl)pyrimidine

C13H19ClN2O — CID 116745761

IUPAC4-chloro-2-(1-methoxy-4,4-dimethylcyclohexyl)pyrimidine
SMILESCOC1(c2nccc(Cl)n2)CCC(C)(C)CC1
InChIInChI=1S/C13H19ClN2O/c1-12(2)5-7-13(17-3,8-6-12)11-15-9-4-10(14)16-11/h4,9H,5-8H2,1-3H3
InChIKeyGYEBRIAHDAHHEO-UHFFFAOYSA-N
MW254.76 g/mol
LogP3.57
Rot. Bonds2

About 4-chloro-2-(1-methoxy-4,4-dimethylcyclohexyl)pyrimidine

4-chloro-2-(1-methoxy-4,4-dimethylcyclohexyl)pyrimidine (PubChem CID 116745761) has the molecular formula C13H19ClN2O and a molecular weight of 254.76 g/mol. Its IUPAC name is 4-chloro-2-(1-methoxy-4,4-dimethylcyclohexyl)pyrimidine.

Molecular Properties

Compound Name4-chloro-2-(1-methoxy-4,4-dimethylcyclohexyl)pyrimidine
PubChem CID116745761
Molecular FormulaC13H19ClN2O
Molecular Weight254.76 g/mol
Exact Mass254.12
IUPAC Name4-chloro-2-(1-methoxy-4,4-dimethylcyclohexyl)pyrimidine
SMILESCOC1(c2nccc(Cl)n2)CCC(C)(C)CC1
InChIInChI=1S/C13H19ClN2O/c1-12(2)5-7-13(17-3,8-6-12)11-15-9-4-10(14)16-11/h4,9H,5-8H2,1-3H3
InChIKeyGYEBRIAHDAHHEO-UHFFFAOYSA-N
XLogP3.57
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-2-(1-methoxy-4,4-dimethylcyclohexyl)-6-propan-2-ylpyrimidine
CID 116745744
4-chloro-2-(1-methoxy-4,4-dimethylcyclohexyl)-6-(methoxymethyl)pyrimidine
CID 116745853
2-(1-methoxycyclobutyl)pyrimidin-4-amine
CID 116728675
4-(dimethoxymethyl)-2-(1-methoxycyclobutyl)pyrimidine
CID 116731031
2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one
CID 116744932
4-(dimethoxymethyl)-2-(1-methoxycyclohexyl)pyrimidine
CID 116778439
2-(1-methoxycyclohexyl)pyrimidine-4-carbaldehyde
CID 116778370
[2-(1-ethoxy-4,4-dimethylcyclohexyl)pyrimidin-4-yl]hydrazine
CID 116777628
2-(1-methoxy-4,4-dimethylcyclohexyl)-6-propan-2-ylpyrimidin-4-amine
CID 116775657
2-(1-methoxy-4,4-dimethylcyclohexyl)-6-methylpyrimidine-4-carboxylic acid
CID 116778946
2-(1-methoxy-4,4-dimethylcyclohexyl)-5,6,7,8-tetrahydroquinazolin-5-amine
CID 116775320
N-[[2-(1-methoxycyclohexyl)pyrimidin-4-yl]methyl]cyclopropanamine
CID 116778544

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(1-methoxy-4,4-dimethylcyclohexyl)pyrimidine?
The IUPAC name of 4-chloro-2-(1-methoxy-4,4-dimethylcyclohexyl)pyrimidine (CID 116745761) is 4-chloro-2-(1-methoxy-4,4-dimethylcyclohexyl)pyrimidine.
What is the SMILES notation for 4-chloro-2-(1-methoxy-4,4-dimethylcyclohexyl)pyrimidine?
The canonical SMILES for 4-chloro-2-(1-methoxy-4,4-dimethylcyclohexyl)pyrimidine is COC1(c2nccc(Cl)n2)CCC(C)(C)CC1.
What is the InChIKey of 4-chloro-2-(1-methoxy-4,4-dimethylcyclohexyl)pyrimidine?
The InChIKey is GYEBRIAHDAHHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O/c1-12(2)5-7-13(17-3,8-6-12)11-15-9-4-10(14)16-11/h4,9H,5-8H2,1-3H3.
What are the key properties of 4-chloro-2-(1-methoxy-4,4-dimethylcyclohexyl)pyrimidine?
4-chloro-2-(1-methoxy-4,4-dimethylcyclohexyl)pyrimidine has a molecular weight of 254.76 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(1-methoxy-4,4-dimethylcyclohexyl)pyrimidine is sourced from PubChem (CID 116745761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).