[2-(3-chloropropyl)pyrrolidin-1-yl]-pyrimidin-5-ylmethanone

C12H16ClN3O — CID 102922712

IUPAC[2-(3-chloropropyl)pyrrolidin-1-yl]-pyrimidin-5-ylmethanone
SMILESO=C(c1cncnc1)N1CCCC1CCCCl
InChIInChI=1S/C12H16ClN3O/c13-5-1-3-11-4-2-6-16(11)12(17)10-7-14-9-15-8-10/h7-9,11H,1-6H2
InChIKeyITSIFLOJJPQXQK-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.10
Rot. Bonds4

About [2-(3-chloropropyl)pyrrolidin-1-yl]-pyrimidin-5-ylmethanone

[2-(3-chloropropyl)pyrrolidin-1-yl]-pyrimidin-5-ylmethanone (PubChem CID 102922712) has the molecular formula C12H16ClN3O and a molecular weight of 253.73 g/mol. Its IUPAC name is [2-(3-chloropropyl)pyrrolidin-1-yl]-pyrimidin-5-ylmethanone.

Molecular Properties

Compound Name[2-(3-chloropropyl)pyrrolidin-1-yl]-pyrimidin-5-ylmethanone
PubChem CID102922712
Molecular FormulaC12H16ClN3O
Molecular Weight253.73 g/mol
Exact Mass253.10
IUPAC Name[2-(3-chloropropyl)pyrrolidin-1-yl]-pyrimidin-5-ylmethanone
SMILESO=C(c1cncnc1)N1CCCC1CCCCl
InChIInChI=1S/C12H16ClN3O/c13-5-1-3-11-4-2-6-16(11)12(17)10-7-14-9-15-8-10/h7-9,11H,1-6H2
InChIKeyITSIFLOJJPQXQK-UHFFFAOYSA-N
XLogP2.10
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-pyrimidin-5-ylmethanone
CID 104629891
[2-(3-chloropropyl)pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 63396194
[2-(2-bromoethyl)piperidin-1-yl]-pyrimidin-5-ylmethanone
CID 102922727
(4-chloro-3-methylphenyl)-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone
CID 113397336
(4-tert-butylphenyl)-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone
CID 63396240
[2-(3-chloropropyl)pyrrolidin-1-yl]-(3-chloro-4-pyridinyl)methanone
CID 66472291
1,3-benzodioxol-5-yl-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone
CID 63396877
[2-(3-chloropropyl)pyrrolidin-1-yl]-(2,4,6-trifluorophenyl)methanone
CID 65100163
[2-(3-chloropropyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone
CID 104622730
[2-(3-chloropropyl)pyrrolidin-1-yl]-(2-methylcyclopropyl)methanone
CID 63396360
[2-(3-chloropropyl)pyrrolidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone
CID 107965902
[2-(3-chloropropyl)pyrrolidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 63396449

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloropropyl)pyrrolidin-1-yl]-pyrimidin-5-ylmethanone?
The IUPAC name of [2-(3-chloropropyl)pyrrolidin-1-yl]-pyrimidin-5-ylmethanone (CID 102922712) is [2-(3-chloropropyl)pyrrolidin-1-yl]-pyrimidin-5-ylmethanone.
What is the SMILES notation for [2-(3-chloropropyl)pyrrolidin-1-yl]-pyrimidin-5-ylmethanone?
The canonical SMILES for [2-(3-chloropropyl)pyrrolidin-1-yl]-pyrimidin-5-ylmethanone is O=C(c1cncnc1)N1CCCC1CCCCl.
What is the InChIKey of [2-(3-chloropropyl)pyrrolidin-1-yl]-pyrimidin-5-ylmethanone?
The InChIKey is ITSIFLOJJPQXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O/c13-5-1-3-11-4-2-6-16(11)12(17)10-7-14-9-15-8-10/h7-9,11H,1-6H2.
What are the key properties of [2-(3-chloropropyl)pyrrolidin-1-yl]-pyrimidin-5-ylmethanone?
[2-(3-chloropropyl)pyrrolidin-1-yl]-pyrimidin-5-ylmethanone has a molecular weight of 253.73 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloropropyl)pyrrolidin-1-yl]-pyrimidin-5-ylmethanone is sourced from PubChem (CID 102922712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).