1-[4-[[(1S,3S)-3-hydroxycyclohexyl]methyl]-2-methylpyrimidin-5-yl]ethanone

C14H20N2O2 — CID 71242445

IUPAC1-[4-[[(1S,3S)-3-hydroxycyclohexyl]methyl]-2-methylpyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(C)nc1C[C@@H]1CCC[C@H](O)C1
InChIInChI=1S/C14H20N2O2/c1-9(17)13-8-15-10(2)16-14(13)7-11-4-3-5-12(18)6-11/h8,11-12,18H,3-7H2,1-2H3/t11-,12+/m1/s1
InChIKeyLFMSADMKTCIYLS-NEPJUHHUSA-N
MW248.33 g/mol
LogP2.08
Rot. Bonds3

About 1-[4-[[(1S,3S)-3-hydroxycyclohexyl]methyl]-2-methylpyrimidin-5-yl]ethanone

1-[4-[[(1S,3S)-3-hydroxycyclohexyl]methyl]-2-methylpyrimidin-5-yl]ethanone (PubChem CID 71242445) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 1-[4-[[(1S,3S)-3-hydroxycyclohexyl]methyl]-2-methylpyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[(1S,3S)-3-hydroxycyclohexyl]methyl]-2-methylpyrimidin-5-yl]ethanone
PubChem CID71242445
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name1-[4-[[(1S,3S)-3-hydroxycyclohexyl]methyl]-2-methylpyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(C)nc1C[C@@H]1CCC[C@H](O)C1
InChIInChI=1S/C14H20N2O2/c1-9(17)13-8-15-10(2)16-14(13)7-11-4-3-5-12(18)6-11/h8,11-12,18H,3-7H2,1-2H3/t11-,12+/m1/s1
InChIKeyLFMSADMKTCIYLS-NEPJUHHUSA-N
XLogP2.08
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(cyclopropylamino)-4-[[(1S,3S)-3-hydroxycyclohexyl]methyl]pyrimidine-5-carboxamide
CID 149008951
1-[4-(fluoromethyl)-2-methylpyrimidin-5-yl]ethanone
CID 176600159
2-[(4-ethylcyclohexyl)amino]-4-[[(1S,3S)-3-hydroxycyclohexyl]methyl]pyrimidine-5-carboxamide
CID 162160086
2-amino-4-[(3-hydroxycyclohexyl)methyl]pyrimidine-5-carboxamide;5,6,7,8-tetrahydroquinoline
CID 159199364
2-[(3-hydroxycyclohexyl)methylamino]-4-methylpyrimidine-5-carboxylic acid
CID 114148420
3-[(4-methylphenyl)methyl]cyclohexan-1-ol
CID 64515561
N-[(3-hydroxycyclohexyl)methyl]-6-methylpyridine-3-carboxamide
CID 103691279
1-[2-amino-5-[(3-hydroxycyclohexyl)methylamino]phenyl]ethanone
CID 106119986
6-(dimethylamino)-N-[(3-hydroxycyclohexyl)methyl]pyridine-3-carboxamide
CID 103690739
1-(4-ethoxy-2-methylpyrimidin-5-yl)ethanone
CID 83875345
2-[(3-hydroxycyclohexyl)methylamino]-4-methylpyridine-3-carboxylic acid
CID 114148584
3-[(5-bromofuran-2-yl)methyl]cyclohexan-1-ol
CID 130835243

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(1S,3S)-3-hydroxycyclohexyl]methyl]-2-methylpyrimidin-5-yl]ethanone?
The IUPAC name of 1-[4-[[(1S,3S)-3-hydroxycyclohexyl]methyl]-2-methylpyrimidin-5-yl]ethanone (CID 71242445) is 1-[4-[[(1S,3S)-3-hydroxycyclohexyl]methyl]-2-methylpyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[4-[[(1S,3S)-3-hydroxycyclohexyl]methyl]-2-methylpyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[4-[[(1S,3S)-3-hydroxycyclohexyl]methyl]-2-methylpyrimidin-5-yl]ethanone is CC(=O)c1cnc(C)nc1C[C@@H]1CCC[C@H](O)C1.
What is the InChIKey of 1-[4-[[(1S,3S)-3-hydroxycyclohexyl]methyl]-2-methylpyrimidin-5-yl]ethanone?
The InChIKey is LFMSADMKTCIYLS-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-9(17)13-8-15-10(2)16-14(13)7-11-4-3-5-12(18)6-11/h8,11-12,18H,3-7H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of 1-[4-[[(1S,3S)-3-hydroxycyclohexyl]methyl]-2-methylpyrimidin-5-yl]ethanone?
1-[4-[[(1S,3S)-3-hydroxycyclohexyl]methyl]-2-methylpyrimidin-5-yl]ethanone has a molecular weight of 248.33 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(1S,3S)-3-hydroxycyclohexyl]methyl]-2-methylpyrimidin-5-yl]ethanone is sourced from PubChem (CID 71242445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).