2-(1-methoxycyclohexyl)pyrimidine-4-carbaldehyde

C12H16N2O2 — CID 116778370

IUPAC2-(1-methoxycyclohexyl)pyrimidine-4-carbaldehyde
SMILESCOC1(c2nccc(C=O)n2)CCCCC1
InChIInChI=1S/C12H16N2O2/c1-16-12(6-3-2-4-7-12)11-13-8-5-10(9-15)14-11/h5,8-9H,2-4,6-7H2,1H3
InChIKeyZDYOIYJQBSKXOV-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.09
Rot. Bonds3

About 2-(1-methoxycyclohexyl)pyrimidine-4-carbaldehyde

2-(1-methoxycyclohexyl)pyrimidine-4-carbaldehyde (PubChem CID 116778370) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2-(1-methoxycyclohexyl)pyrimidine-4-carbaldehyde.

Molecular Properties

Compound Name2-(1-methoxycyclohexyl)pyrimidine-4-carbaldehyde
PubChem CID116778370
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name2-(1-methoxycyclohexyl)pyrimidine-4-carbaldehyde
SMILESCOC1(c2nccc(C=O)n2)CCCCC1
InChIInChI=1S/C12H16N2O2/c1-16-12(6-3-2-4-7-12)11-13-8-5-10(9-15)14-11/h5,8-9H,2-4,6-7H2,1H3
InChIKeyZDYOIYJQBSKXOV-UHFFFAOYSA-N
XLogP2.09
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-(1-methoxycycloheptyl)-6-methylpyrimidine-4-carbaldehyde
CID 116778381
2-(1-methoxycyclobutyl)pyrimidin-4-amine
CID 116728675
4-(dimethoxymethyl)-2-(1-methoxycyclohexyl)pyrimidine
CID 116778439
4-(dimethoxymethyl)-2-(1-methoxycyclobutyl)pyrimidine
CID 116731031
N-[[2-(1-methoxycycloheptyl)pyrimidin-4-yl]methyl]propan-2-amine
CID 116778527
2-(1-methoxycyclobutyl)pyrimidine-5-carbaldehyde
CID 116731008
N-[[2-(1-methoxycyclohexyl)pyrimidin-4-yl]methyl]cyclopropanamine
CID 116778544
2-(1-methoxycyclohexyl)-4-methylpyrimidine-5-carboxylic acid
CID 116775071
4-chloro-2-(1-methoxy-4,4-dimethylcyclohexyl)pyrimidine
CID 116745761
2-(1-ethoxycyclopentyl)pyrimidin-4-amine
CID 116775700
1-[2-(1-ethoxycycloheptyl)pyrimidin-4-yl]-N-methylmethanamine
CID 116778481
N-[[2-(1-ethoxycycloheptyl)pyrimidin-4-yl]methyl]ethanamine
CID 116778500

Frequently Asked Questions

What is the IUPAC name of 2-(1-methoxycyclohexyl)pyrimidine-4-carbaldehyde?
The IUPAC name of 2-(1-methoxycyclohexyl)pyrimidine-4-carbaldehyde (CID 116778370) is 2-(1-methoxycyclohexyl)pyrimidine-4-carbaldehyde.
What is the SMILES notation for 2-(1-methoxycyclohexyl)pyrimidine-4-carbaldehyde?
The canonical SMILES for 2-(1-methoxycyclohexyl)pyrimidine-4-carbaldehyde is COC1(c2nccc(C=O)n2)CCCCC1.
What is the InChIKey of 2-(1-methoxycyclohexyl)pyrimidine-4-carbaldehyde?
The InChIKey is ZDYOIYJQBSKXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-16-12(6-3-2-4-7-12)11-13-8-5-10(9-15)14-11/h5,8-9H,2-4,6-7H2,1H3.
What are the key properties of 2-(1-methoxycyclohexyl)pyrimidine-4-carbaldehyde?
2-(1-methoxycyclohexyl)pyrimidine-4-carbaldehyde has a molecular weight of 220.27 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methoxycyclohexyl)pyrimidine-4-carbaldehyde is sourced from PubChem (CID 116778370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).