1-[2-[1-(2,5-dichloropyrimidin-4-yl)propyl]-1-methylcyclopropyl]ethanone

C13H16Cl2N2O — CID 123597799

IUPAC1-[2-[1-(2,5-dichloropyrimidin-4-yl)propyl]-1-methylcyclopropyl]ethanone
SMILESCCC(c1nc(Cl)ncc1Cl)C1CC1(C)C(C)=O
InChIInChI=1S/C13H16Cl2N2O/c1-4-8(9-5-13(9,3)7(2)18)11-10(14)6-16-12(15)17-11/h6,8-9H,4-5H2,1-3H3
InChIKeyHTJCQNSJHWUPCB-UHFFFAOYSA-N
MW287.19 g/mol
LogP3.89
Rot. Bonds4

About 1-[2-[1-(2,5-dichloropyrimidin-4-yl)propyl]-1-methylcyclopropyl]ethanone

1-[2-[1-(2,5-dichloropyrimidin-4-yl)propyl]-1-methylcyclopropyl]ethanone (PubChem CID 123597799) has the molecular formula C13H16Cl2N2O and a molecular weight of 287.19 g/mol. Its IUPAC name is 1-[2-[1-(2,5-dichloropyrimidin-4-yl)propyl]-1-methylcyclopropyl]ethanone.

Molecular Properties

Compound Name1-[2-[1-(2,5-dichloropyrimidin-4-yl)propyl]-1-methylcyclopropyl]ethanone
PubChem CID123597799
Molecular FormulaC13H16Cl2N2O
Molecular Weight287.19 g/mol
Exact Mass286.06
IUPAC Name1-[2-[1-(2,5-dichloropyrimidin-4-yl)propyl]-1-methylcyclopropyl]ethanone
SMILESCCC(c1nc(Cl)ncc1Cl)C1CC1(C)C(C)=O
InChIInChI=1S/C13H16Cl2N2O/c1-4-8(9-5-13(9,3)7(2)18)11-10(14)6-16-12(15)17-11/h6,8-9H,4-5H2,1-3H3
InChIKeyHTJCQNSJHWUPCB-UHFFFAOYSA-N
XLogP3.89
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.19
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]cyclohexan-1-one
CID 148990391
1-[(1S,3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]cyclohexyl]propan-2-one
CID 157747179
1-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]cyclohexyl]ethanone
CID 158774236
1-[2-[2-(2,5-Dichloropyrimidin-4-yl)ethyl]cyclopropyl]cyclopropane-1-carboxamide
CID 123341744
1-[(2E,4Z)-4-[2-(2,5-dichloropyrimidin-4-yl)ethyl]hepta-2,4-dien-3-yl]cyclopropane-1-carboxamide
CID 144572125
(Z)-3-[(Z)-5-(2,5-dichloropyrimidin-4-yl)pent-2-en-3-yl]-2-methylhex-3-enamide
CID 144572132
1-[(2Z,4E)-3-[2-(2,5-dichloropyrimidin-4-yl)ethyl]hepta-2,4-dien-4-yl]cyclopropane-1-carbaldehyde;methanamine
CID 144572142
2-[6-[2-(2,5-Dichloropyrimidin-4-yl)ethyl]cyclohexa-1,5-dien-1-yl]propanamide
CID 144572145
1-[6-[2-(2,5-Dichloropyrimidin-4-yl)ethyl]cyclohexa-1,5-dien-1-yl]cyclopropane-1-carboxamide
CID 144572171
5-Chloro-2-methoxy-4-(3-methyloctan-3-yl)pyrimidine
CID 146377325
5-Chloro-4-(2-methyloctan-2-yl)pyrimidine
CID 146377494
1-(5-Tert-butylpyrimidin-4-yl)butan-2-one
CID 167708910

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(2,5-dichloropyrimidin-4-yl)propyl]-1-methylcyclopropyl]ethanone?
The IUPAC name of 1-[2-[1-(2,5-dichloropyrimidin-4-yl)propyl]-1-methylcyclopropyl]ethanone (CID 123597799) is 1-[2-[1-(2,5-dichloropyrimidin-4-yl)propyl]-1-methylcyclopropyl]ethanone.
What is the SMILES notation for 1-[2-[1-(2,5-dichloropyrimidin-4-yl)propyl]-1-methylcyclopropyl]ethanone?
The canonical SMILES for 1-[2-[1-(2,5-dichloropyrimidin-4-yl)propyl]-1-methylcyclopropyl]ethanone is CCC(c1nc(Cl)ncc1Cl)C1CC1(C)C(C)=O.
What is the InChIKey of 1-[2-[1-(2,5-dichloropyrimidin-4-yl)propyl]-1-methylcyclopropyl]ethanone?
The InChIKey is HTJCQNSJHWUPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O/c1-4-8(9-5-13(9,3)7(2)18)11-10(14)6-16-12(15)17-11/h6,8-9H,4-5H2,1-3H3.
What are the key properties of 1-[2-[1-(2,5-dichloropyrimidin-4-yl)propyl]-1-methylcyclopropyl]ethanone?
1-[2-[1-(2,5-dichloropyrimidin-4-yl)propyl]-1-methylcyclopropyl]ethanone has a molecular weight of 287.19 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(2,5-dichloropyrimidin-4-yl)propyl]-1-methylcyclopropyl]ethanone is sourced from PubChem (CID 123597799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).