ethane;(3S)-3-methyl-5-methylidene-3-(3-pyrimidin-5-ylphenyl)cyclohexan-1-one;molecular hydrogen

C20H28N2O — CID 145460185

IUPACethane;(3S)-3-methyl-5-methylidene-3-(3-pyrimidin-5-ylphenyl)cyclohexan-1-one;molecular hydrogen
SMILESC=C1CC(=O)C[C@@](C)(c2cccc(-c3cncnc3)c2)C1.CC.[H][H].[H][H]
InChIInChI=1S/C18H18N2O.C2H6.2H2/c1-13-6-17(21)9-18(2,8-13)16-5-3-4-14(7-16)15-10-19-12-20-11-15;1-2;;/h3-5,7,10-12H,1,6,8-9H2,2H3;1-2H3;2*1H/t18-;;;/m0.../s1
InChIKeyWEVPRVBDPDLVET-LPECGTQYSA-N
MW312.46 g/mol
LogP5.23
Rot. Bonds2

About ethane;(3S)-3-methyl-5-methylidene-3-(3-pyrimidin-5-ylphenyl)cyclohexan-1-one;molecular hydrogen

ethane;(3S)-3-methyl-5-methylidene-3-(3-pyrimidin-5-ylphenyl)cyclohexan-1-one;molecular hydrogen (PubChem CID 145460185) has the molecular formula C20H28N2O and a molecular weight of 312.46 g/mol. Its IUPAC name is ethane;(3S)-3-methyl-5-methylidene-3-(3-pyrimidin-5-ylphenyl)cyclohexan-1-one;molecular hydrogen.

Molecular Properties

Compound Nameethane;(3S)-3-methyl-5-methylidene-3-(3-pyrimidin-5-ylphenyl)cyclohexan-1-one;molecular hydrogen
PubChem CID145460185
Molecular FormulaC20H28N2O
Molecular Weight312.46 g/mol
Exact Mass312.22
IUPAC Nameethane;(3S)-3-methyl-5-methylidene-3-(3-pyrimidin-5-ylphenyl)cyclohexan-1-one;molecular hydrogen
SMILESC=C1CC(=O)C[C@@](C)(c2cccc(-c3cncnc3)c2)C1.CC.[H][H].[H][H]
InChIInChI=1S/C18H18N2O.C2H6.2H2/c1-13-6-17(21)9-18(2,8-13)16-5-3-4-14(7-16)15-10-19-12-20-11-15;1-2;;/h3-5,7,10-12H,1,6,8-9H2,2H3;1-2H3;2*1H/t18-;;;/m0.../s1
InChIKeyWEVPRVBDPDLVET-LPECGTQYSA-N
XLogP5.23
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.46
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethane;(3S)-3-methyl-5-methylidene-3-(3-pyrimidin-5-ylphenyl)cyclohexan-1-one;molecular hydrogen 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-(4-isobutylphenyl)-N-(2-pyrimidinyl)propanamide
CID 4462928
N-(cyanomethyl)-4-methyl-2-[3-(pyrimidin-5-yl)phenyl]pentanamide
CID 10902914
(1R,2R,3R)-N-hydroxy-2-phenyl-3-(4-pyrimidin-5-ylphenyl)cyclopropane-1-carboxamide
CID 60148736
5-Phenylpyrimidine
CID 817373
7-Amino-4-pyrimidin-5-yl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride
CID 122183627
7-Amino-4-(2-aminopyrimidin-5-yl)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride
CID 122183629
(1R,2S,3S)-N-hydroxy-1-methyl-2-[4-(5-methylpyrimidin-2-yl)phenyl]-3-phenylcyclopropane-1-carboxamide
CID 127028836
3-[2-[[2-(4-Fluorophenyl)-2-methylpropyl]amino]pyrimidin-5-yl]benzamide
CID 54588878
(8R,9S,10R,13S)-10,13-dimethyl-17-pyrimidin-5-yl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-one
CID 68087235
US10106535, Example 14
CID 86302983
US10308615, Example 35
CID 134539188
US10308615, Example 121
CID 134539200

Frequently Asked Questions

What is the IUPAC name of ethane;(3S)-3-methyl-5-methylidene-3-(3-pyrimidin-5-ylphenyl)cyclohexan-1-one;molecular hydrogen?
The IUPAC name of ethane;(3S)-3-methyl-5-methylidene-3-(3-pyrimidin-5-ylphenyl)cyclohexan-1-one;molecular hydrogen (CID 145460185) is ethane;(3S)-3-methyl-5-methylidene-3-(3-pyrimidin-5-ylphenyl)cyclohexan-1-one;molecular hydrogen.
What is the SMILES notation for ethane;(3S)-3-methyl-5-methylidene-3-(3-pyrimidin-5-ylphenyl)cyclohexan-1-one;molecular hydrogen?
The canonical SMILES for ethane;(3S)-3-methyl-5-methylidene-3-(3-pyrimidin-5-ylphenyl)cyclohexan-1-one;molecular hydrogen is C=C1CC(=O)C[C@@](C)(c2cccc(-c3cncnc3)c2)C1.CC.[H][H].[H][H].
What is the InChIKey of ethane;(3S)-3-methyl-5-methylidene-3-(3-pyrimidin-5-ylphenyl)cyclohexan-1-one;molecular hydrogen?
The InChIKey is WEVPRVBDPDLVET-LPECGTQYSA-N. The full InChI is InChI=1S/C18H18N2O.C2H6.2H2/c1-13-6-17(21)9-18(2,8-13)16-5-3-4-14(7-16)15-10-19-12-20-11-15;1-2;;/h3-5,7,10-12H,1,6,8-9H2,2H3;1-2H3;2*1H/t18-;;;/m0.../s1.
What are the key properties of ethane;(3S)-3-methyl-5-methylidene-3-(3-pyrimidin-5-ylphenyl)cyclohexan-1-one;molecular hydrogen?
ethane;(3S)-3-methyl-5-methylidene-3-(3-pyrimidin-5-ylphenyl)cyclohexan-1-one;molecular hydrogen has a molecular weight of 312.46 g/mol, XLogP of 5.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3S)-3-methyl-5-methylidene-3-(3-pyrimidin-5-ylphenyl)cyclohexan-1-one;molecular hydrogen is sourced from PubChem (CID 145460185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).