1-(4-bromobutyl)-4,6,7,8,9,9a-hexahydro-3H-pyrido[1,2-a]pyrimidin-2-one

C12H21BrN2O — CID 19978328

IUPAC1-(4-bromobutyl)-4,6,7,8,9,9a-hexahydro-3H-pyrido[1,2-a]pyrimidin-2-one
SMILESO=C1CCN2CCCCC2N1CCCCBr
InChIInChI=1S/C12H21BrN2O/c13-7-2-4-9-15-11-5-1-3-8-14(11)10-6-12(15)16/h11H,1-10H2
InChIKeyFECDPEFXXVDWFA-UHFFFAOYSA-N
MW289.22 g/mol
LogP2.21
Rot. Bonds4

About 1-(4-bromobutyl)-4,6,7,8,9,9a-hexahydro-3H-pyrido[1,2-a]pyrimidin-2-one

1-(4-bromobutyl)-4,6,7,8,9,9a-hexahydro-3H-pyrido[1,2-a]pyrimidin-2-one (PubChem CID 19978328) has the molecular formula C12H21BrN2O and a molecular weight of 289.22 g/mol. Its IUPAC name is 1-(4-bromobutyl)-4,6,7,8,9,9a-hexahydro-3H-pyrido[1,2-a]pyrimidin-2-one.

Molecular Properties

Compound Name1-(4-bromobutyl)-4,6,7,8,9,9a-hexahydro-3H-pyrido[1,2-a]pyrimidin-2-one
PubChem CID19978328
Molecular FormulaC12H21BrN2O
Molecular Weight289.22 g/mol
Exact Mass288.08
IUPAC Name1-(4-bromobutyl)-4,6,7,8,9,9a-hexahydro-3H-pyrido[1,2-a]pyrimidin-2-one
SMILESO=C1CCN2CCCCC2N1CCCCBr
InChIInChI=1S/C12H21BrN2O/c13-7-2-4-9-15-11-5-1-3-8-14(11)10-6-12(15)16/h11H,1-10H2
InChIKeyFECDPEFXXVDWFA-UHFFFAOYSA-N
XLogP2.21
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.22
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromobutyl)-4,6,7,8,9,9a-hexahydro-3H-pyrido[1,2-a]pyrimidin-2-one?
The IUPAC name of 1-(4-bromobutyl)-4,6,7,8,9,9a-hexahydro-3H-pyrido[1,2-a]pyrimidin-2-one (CID 19978328) is 1-(4-bromobutyl)-4,6,7,8,9,9a-hexahydro-3H-pyrido[1,2-a]pyrimidin-2-one.
What is the SMILES notation for 1-(4-bromobutyl)-4,6,7,8,9,9a-hexahydro-3H-pyrido[1,2-a]pyrimidin-2-one?
The canonical SMILES for 1-(4-bromobutyl)-4,6,7,8,9,9a-hexahydro-3H-pyrido[1,2-a]pyrimidin-2-one is O=C1CCN2CCCCC2N1CCCCBr.
What is the InChIKey of 1-(4-bromobutyl)-4,6,7,8,9,9a-hexahydro-3H-pyrido[1,2-a]pyrimidin-2-one?
The InChIKey is FECDPEFXXVDWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrN2O/c13-7-2-4-9-15-11-5-1-3-8-14(11)10-6-12(15)16/h11H,1-10H2.
What are the key properties of 1-(4-bromobutyl)-4,6,7,8,9,9a-hexahydro-3H-pyrido[1,2-a]pyrimidin-2-one?
1-(4-bromobutyl)-4,6,7,8,9,9a-hexahydro-3H-pyrido[1,2-a]pyrimidin-2-one has a molecular weight of 289.22 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromobutyl)-4,6,7,8,9,9a-hexahydro-3H-pyrido[1,2-a]pyrimidin-2-one is sourced from PubChem (CID 19978328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).