1-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropyl]ethanone

C10H12N2O — CID 165134383

IUPAC1-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropyl]ethanone
SMILESCC(=O)[C@H]1C[C@@H]1c1nccc(C)n1
InChIInChI=1S/C10H12N2O/c1-6-3-4-11-10(12-6)9-5-8(9)7(2)13/h3-4,8-9H,5H2,1-2H3/t8-,9+/m1/s1
InChIKeyJMDHUMFRXMYBNW-BDAKNGLRSA-N
MW176.22 g/mol
LogP1.48
Rot. Bonds2

About 1-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropyl]ethanone

1-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropyl]ethanone (PubChem CID 165134383) has the molecular formula C10H12N2O and a molecular weight of 176.22 g/mol. Its IUPAC name is 1-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropyl]ethanone.

Molecular Properties

Compound Name1-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropyl]ethanone
PubChem CID165134383
Molecular FormulaC10H12N2O
Molecular Weight176.22 g/mol
Exact Mass176.09
IUPAC Name1-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropyl]ethanone
SMILESCC(=O)[C@H]1C[C@@H]1c1nccc(C)n1
InChIInChI=1S/C10H12N2O/c1-6-3-4-11-10(12-6)9-5-8(9)7(2)13/h3-4,8-9H,5H2,1-2H3/t8-,9+/m1/s1
InChIKeyJMDHUMFRXMYBNW-BDAKNGLRSA-N
XLogP1.48
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (1S)-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxylate
CID 171735423
trans-(1S,2S)-N-(4,6-dichloropyrimidin-2-yl)-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide
CID 165131540
trans-(1S,2S)-2-(4-methylpyrimidin-2-yl)-N-(3-sulfanylphenyl)cyclopropane-1-carboxamide
CID 165133273
trans-(1S,2S)-N-(6-chloropyrimidin-4-yl)-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide
CID 165132393
trans-(1S,2S)-N-(5-chloropyridazin-3-yl)-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide
CID 165132826
trans-(1S,2S)-N-(3-amino-4-fluorophenyl)-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide
CID 165131554
trans-(1S,2S)-N-[6-chloro-2-(methoxymethyl)pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide
CID 165133476
ethane;2-pyrimidin-2-ylcyclopropane-1-carboxylic acid
CID 165405571
2-cyclopropyl-4-methylpyrimidine;formic acid
CID 165132311
1-[(1R,2S)-2-(4-methylphenyl)cyclopropyl]ethanone
CID 39057983
(1S)-2-(4,6-dimethylpyrimidin-2-yl)cyclopropane-1-carboxamide
CID 175617001
4-(4-methylpyrimidin-2-yl)cyclohexan-1-ol
CID 116901966

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropyl]ethanone?
The IUPAC name of 1-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropyl]ethanone (CID 165134383) is 1-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropyl]ethanone.
What is the SMILES notation for 1-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropyl]ethanone?
The canonical SMILES for 1-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropyl]ethanone is CC(=O)[C@H]1C[C@@H]1c1nccc(C)n1.
What is the InChIKey of 1-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropyl]ethanone?
The InChIKey is JMDHUMFRXMYBNW-BDAKNGLRSA-N. The full InChI is InChI=1S/C10H12N2O/c1-6-3-4-11-10(12-6)9-5-8(9)7(2)13/h3-4,8-9H,5H2,1-2H3/t8-,9+/m1/s1.
What are the key properties of 1-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropyl]ethanone?
1-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropyl]ethanone has a molecular weight of 176.22 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropyl]ethanone is sourced from PubChem (CID 165134383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).