2-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one

C15H13BrClN3OS — CID 18088872

IUPAC2-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one
SMILESCN(Cc1cc(=O)n2cc(Cl)ccc2n1)Cc1ccc(Br)s1
InChIInChI=1S/C15H13BrClN3OS/c1-19(9-12-3-4-13(16)22-12)8-11-6-15(21)20-7-10(17)2-5-14(20)18-11/h2-7H,8-9H2,1H3
InChIKeyDQWNTMLQYMWMBS-UHFFFAOYSA-N
MW398.71 g/mol
LogP3.80
Rot. Bonds4

About 2-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one

2-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one (PubChem CID 18088872) has the molecular formula C15H13BrClN3OS and a molecular weight of 398.71 g/mol. Its IUPAC name is 2-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one
PubChem CID18088872
Molecular FormulaC15H13BrClN3OS
Molecular Weight398.71 g/mol
Exact Mass396.97
IUPAC Name2-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one
SMILESCN(Cc1cc(=O)n2cc(Cl)ccc2n1)Cc1ccc(Br)s1
InChIInChI=1S/C15H13BrClN3OS/c1-19(9-12-3-4-13(16)22-12)8-11-6-15(21)20-7-10(17)2-5-14(20)18-11/h2-7H,8-9H2,1H3
InChIKeyDQWNTMLQYMWMBS-UHFFFAOYSA-N
XLogP3.80
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.71
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one (CID 18088872) is 2-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one is CN(Cc1cc(=O)n2cc(Cl)ccc2n1)Cc1ccc(Br)s1.
What is the InChIKey of 2-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one?
The InChIKey is DQWNTMLQYMWMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClN3OS/c1-19(9-12-3-4-13(16)22-12)8-11-6-15(21)20-7-10(17)2-5-14(20)18-11/h2-7H,8-9H2,1H3.
What are the key properties of 2-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one?
2-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 398.71 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 18088872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).