2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one

C18H15BrN6OS — CID 46805119

IUPAC2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccc2nc(CSc3nnc(-c4ccccc4Br)n3N)cc(=O)n12
InChIInChI=1S/C18H15BrN6OS/c1-11-5-4-8-15-21-12(9-16(26)24(11)15)10-27-18-23-22-17(25(18)20)13-6-2-3-7-14(13)19/h2-9H,10,20H2,1H3
InChIKeyIKDFPJFLPGXFLS-UHFFFAOYSA-N
MW443.33 g/mol
LogP3.03
Rot. Bonds4

About 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one

2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 46805119) has the molecular formula C18H15BrN6OS and a molecular weight of 443.33 g/mol. Its IUPAC name is 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID46805119
Molecular FormulaC18H15BrN6OS
Molecular Weight443.33 g/mol
Exact Mass442.02
IUPAC Name2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccc2nc(CSc3nnc(-c4ccccc4Br)n3N)cc(=O)n12
InChIInChI=1S/C18H15BrN6OS/c1-11-5-4-8-15-21-12(9-16(26)24(11)15)10-27-18-23-22-17(25(18)20)13-6-2-3-7-14(13)19/h2-9H,10,20H2,1H3
InChIKeyIKDFPJFLPGXFLS-UHFFFAOYSA-N
XLogP3.03
TPSA91.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.33
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 46805033
6-methyl-2-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 51245265
2-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 8916555
2-(imidazo[1,5-a]pyridin-3-ylsulfanylmethyl)-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 46805986
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 8970188
6-methyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 51289433
2-[[1-(4-bromophenyl)imidazol-2-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 55476712
2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 46805944
3-(2-bromophenyl)-5-[(3-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 7691868
6-methyl-2-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 55393492
3-(2-bromophenyl)-5-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 34779267
2-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 46805740

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one (CID 46805119) is 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one is Cc1cccc2nc(CSc3nnc(-c4ccccc4Br)n3N)cc(=O)n12.
What is the InChIKey of 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is IKDFPJFLPGXFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN6OS/c1-11-5-4-8-15-21-12(9-16(26)24(11)15)10-27-18-23-22-17(25(18)20)13-6-2-3-7-14(13)19/h2-9H,10,20H2,1H3.
What are the key properties of 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 443.33 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 46805119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).