2-[(4-bromophenyl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one

C16H13BrN2OS — CID 7679479

IUPAC2-[(4-bromophenyl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc2nc(CSc3ccc(Br)cc3)cc(=O)n2c1
InChIInChI=1S/C16H13BrN2OS/c1-11-2-7-15-18-13(8-16(20)19(15)9-11)10-21-14-5-3-12(17)4-6-14/h2-9H,10H2,1H3
InChIKeyBLRVVIHRSKLUEC-UHFFFAOYSA-N
MW361.26 g/mol
LogP4.06
Rot. Bonds3

About 2-[(4-bromophenyl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one

2-[(4-bromophenyl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 7679479) has the molecular formula C16H13BrN2OS and a molecular weight of 361.26 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-bromophenyl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID7679479
Molecular FormulaC16H13BrN2OS
Molecular Weight361.26 g/mol
Exact Mass359.99
IUPAC Name2-[(4-bromophenyl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc2nc(CSc3ccc(Br)cc3)cc(=O)n2c1
InChIInChI=1S/C16H13BrN2OS/c1-11-2-7-15-18-13(8-16(20)19(15)9-11)10-21-14-5-3-12(17)4-6-14/h2-9H,10H2,1H3
InChIKeyBLRVVIHRSKLUEC-UHFFFAOYSA-N
XLogP4.06
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.26
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[(4-bromophenyl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one (CID 7679479) is 2-[(4-bromophenyl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[(4-bromophenyl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[(4-bromophenyl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one is Cc1ccc2nc(CSc3ccc(Br)cc3)cc(=O)n2c1.
What is the InChIKey of 2-[(4-bromophenyl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is BLRVVIHRSKLUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2OS/c1-11-2-7-15-18-13(8-16(20)19(15)9-11)10-21-14-5-3-12(17)4-6-14/h2-9H,10H2,1H3.
What are the key properties of 2-[(4-bromophenyl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
2-[(4-bromophenyl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 361.26 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 7679479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).