2-[[(1R,2R)-2-prop-2-enylcyclohexyl]methyl]pyrimidine;2-[[(1S,2S)-2-prop-2-enylcyclohexyl]methyl]pyrimidine

C28H40N4 — CID 160995956

IUPAC2-[[(1R,2R)-2-prop-2-enylcyclohexyl]methyl]pyrimidine;2-[[(1S,2S)-2-prop-2-enylcyclohexyl]methyl]pyrimidine
SMILESC=CC[C@@H]1CCCC[C@H]1Cc1ncccn1.C=CC[C@H]1CCCC[C@@H]1Cc1ncccn1
InChIInChI=1S/2C14H20N2/c2*1-2-6-12-7-3-4-8-13(12)11-14-15-9-5-10-16-14/h2*2,5,9-10,12-13H,1,3-4,6-8,11H2/t2*12-,13+/m10/s1
InChIKeyTVGAVVIWPWTHML-LIPFMWGZSA-N
MW432.66 g/mol
LogP6.80
Rot. Bonds8

About 2-[[(1R,2R)-2-prop-2-enylcyclohexyl]methyl]pyrimidine;2-[[(1S,2S)-2-prop-2-enylcyclohexyl]methyl]pyrimidine

2-[[(1R,2R)-2-prop-2-enylcyclohexyl]methyl]pyrimidine;2-[[(1S,2S)-2-prop-2-enylcyclohexyl]methyl]pyrimidine (PubChem CID 160995956) has the molecular formula C28H40N4 and a molecular weight of 432.66 g/mol. Its IUPAC name is 2-[[(1R,2R)-2-prop-2-enylcyclohexyl]methyl]pyrimidine;2-[[(1S,2S)-2-prop-2-enylcyclohexyl]methyl]pyrimidine.

Molecular Properties

Compound Name2-[[(1R,2R)-2-prop-2-enylcyclohexyl]methyl]pyrimidine;2-[[(1S,2S)-2-prop-2-enylcyclohexyl]methyl]pyrimidine
PubChem CID160995956
Molecular FormulaC28H40N4
Molecular Weight432.66 g/mol
Exact Mass432.33
IUPAC Name2-[[(1R,2R)-2-prop-2-enylcyclohexyl]methyl]pyrimidine;2-[[(1S,2S)-2-prop-2-enylcyclohexyl]methyl]pyrimidine
SMILESC=CC[C@@H]1CCCC[C@H]1Cc1ncccn1.C=CC[C@H]1CCCC[C@@H]1Cc1ncccn1
InChIInChI=1S/2C14H20N2/c2*1-2-6-12-7-3-4-8-13(12)11-14-15-9-5-10-16-14/h2*2,5,9-10,12-13H,1,3-4,6-8,11H2/t2*12-,13+/m10/s1
InChIKeyTVGAVVIWPWTHML-LIPFMWGZSA-N
XLogP6.80
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.66
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[(1R,2R)-2-prop-2-enylcyclohexyl]methyl]pyrimidine;2-[[(1S,2S)-2-prop-2-enylcyclohexyl]methyl]pyrimidine 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-[(1S,2R)-2-prop-2-enylcyclohexyl]sulfanylpyrimidine
CID 162202257
2-[(1S,2R)-2-prop-2-enylcyclopentyl]sulfanylpyrimidine
CID 157250129
[(1S,2S)-2-prop-2-enylcyclohexyl]methanol
CID 134992841
2-(2-prop-2-enylcyclobutyl)sulfanylpyrimidine
CID 130367385
[(1S,2R)-2-prop-2-enylcyclohexyl]benzene
CID 101198941
cis-(1R,2S)-2-prop-2-enylcyclohexan-1-amine
CID 12910257
2-prop-2-enylpyrimidine
CID 20526273
1-methyl-2-prop-2-enylcyclohexane
CID 15643404
N-[(2-prop-2-enylcyclohexyl)methyl]propan-2-amine
CID 81028737
cis-(1S,2R)-2-prop-2-enylcyclopentan-1-amine
CID 52897209
4-(pyrimidin-2-ylmethyl)cyclohexan-1-amine
CID 58432562
(8R,8aR)-8-prop-2-enyl-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 76850671

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2R)-2-prop-2-enylcyclohexyl]methyl]pyrimidine;2-[[(1S,2S)-2-prop-2-enylcyclohexyl]methyl]pyrimidine?
The IUPAC name of 2-[[(1R,2R)-2-prop-2-enylcyclohexyl]methyl]pyrimidine;2-[[(1S,2S)-2-prop-2-enylcyclohexyl]methyl]pyrimidine (CID 160995956) is 2-[[(1R,2R)-2-prop-2-enylcyclohexyl]methyl]pyrimidine;2-[[(1S,2S)-2-prop-2-enylcyclohexyl]methyl]pyrimidine.
What is the SMILES notation for 2-[[(1R,2R)-2-prop-2-enylcyclohexyl]methyl]pyrimidine;2-[[(1S,2S)-2-prop-2-enylcyclohexyl]methyl]pyrimidine?
The canonical SMILES for 2-[[(1R,2R)-2-prop-2-enylcyclohexyl]methyl]pyrimidine;2-[[(1S,2S)-2-prop-2-enylcyclohexyl]methyl]pyrimidine is C=CC[C@@H]1CCCC[C@H]1Cc1ncccn1.C=CC[C@H]1CCCC[C@@H]1Cc1ncccn1.
What is the InChIKey of 2-[[(1R,2R)-2-prop-2-enylcyclohexyl]methyl]pyrimidine;2-[[(1S,2S)-2-prop-2-enylcyclohexyl]methyl]pyrimidine?
The InChIKey is TVGAVVIWPWTHML-LIPFMWGZSA-N. The full InChI is InChI=1S/2C14H20N2/c2*1-2-6-12-7-3-4-8-13(12)11-14-15-9-5-10-16-14/h2*2,5,9-10,12-13H,1,3-4,6-8,11H2/t2*12-,13+/m10/s1.
What are the key properties of 2-[[(1R,2R)-2-prop-2-enylcyclohexyl]methyl]pyrimidine;2-[[(1S,2S)-2-prop-2-enylcyclohexyl]methyl]pyrimidine?
2-[[(1R,2R)-2-prop-2-enylcyclohexyl]methyl]pyrimidine;2-[[(1S,2S)-2-prop-2-enylcyclohexyl]methyl]pyrimidine has a molecular weight of 432.66 g/mol, XLogP of 6.80, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2R)-2-prop-2-enylcyclohexyl]methyl]pyrimidine;2-[[(1S,2S)-2-prop-2-enylcyclohexyl]methyl]pyrimidine is sourced from PubChem (CID 160995956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).