9,9-dibromo-3-ethyl-2,6-dimethyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one

C12H16Br2N2O — CID 13312962

IUPAC9,9-dibromo-3-ethyl-2,6-dimethyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one
SMILESCCc1c(C)nc2n(c1=O)C(C)CCC2(Br)Br
InChIInChI=1S/C12H16Br2N2O/c1-4-9-8(3)15-11-12(13,14)6-5-7(2)16(11)10(9)17/h7H,4-6H2,1-3H3
InChIKeySPJTYWXEQRPSGQ-UHFFFAOYSA-N
MW364.08 g/mol
LogP3.41
Rot. Bonds1

About 9,9-dibromo-3-ethyl-2,6-dimethyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one

9,9-dibromo-3-ethyl-2,6-dimethyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one (PubChem CID 13312962) has the molecular formula C12H16Br2N2O and a molecular weight of 364.08 g/mol. Its IUPAC name is 9,9-dibromo-3-ethyl-2,6-dimethyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name9,9-dibromo-3-ethyl-2,6-dimethyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one
PubChem CID13312962
Molecular FormulaC12H16Br2N2O
Molecular Weight364.08 g/mol
Exact Mass361.96
IUPAC Name9,9-dibromo-3-ethyl-2,6-dimethyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one
SMILESCCc1c(C)nc2n(c1=O)C(C)CCC2(Br)Br
InChIInChI=1S/C12H16Br2N2O/c1-4-9-8(3)15-11-12(13,14)6-5-7(2)16(11)10(9)17/h7H,4-6H2,1-3H3
InChIKeySPJTYWXEQRPSGQ-UHFFFAOYSA-N
XLogP3.41
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.08
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9,9-dibromo-3-ethyl-2,6-dimethyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 9,9-dibromo-3-ethyl-2,6-dimethyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one (CID 13312962) is 9,9-dibromo-3-ethyl-2,6-dimethyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 9,9-dibromo-3-ethyl-2,6-dimethyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 9,9-dibromo-3-ethyl-2,6-dimethyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one is CCc1c(C)nc2n(c1=O)C(C)CCC2(Br)Br.
What is the InChIKey of 9,9-dibromo-3-ethyl-2,6-dimethyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is SPJTYWXEQRPSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Br2N2O/c1-4-9-8(3)15-11-12(13,14)6-5-7(2)16(11)10(9)17/h7H,4-6H2,1-3H3.
What are the key properties of 9,9-dibromo-3-ethyl-2,6-dimethyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one?
9,9-dibromo-3-ethyl-2,6-dimethyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 364.08 g/mol, XLogP of 3.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dibromo-3-ethyl-2,6-dimethyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 13312962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).