2-[[5,6-bis(4-ethoxy-3-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanylmethyl]-7-bromopyrido[1,2-a]pyrimidin-4-one

C30H28BrN5O5S — CID 46368996

IUPAC2-[[5,6-bis(4-ethoxy-3-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanylmethyl]-7-bromopyrido[1,2-a]pyrimidin-4-one
SMILESCCOc1ccc(-c2nnc(SCc3cc(=O)n4cc(Br)ccc4n3)nc2-c2ccc(OCC)c(OC)c2)cc1OC
InChIInChI=1S/C30H28BrN5O5S/c1-5-40-22-10-7-18(13-24(22)38-3)28-29(19-8-11-23(41-6-2)25(14-19)39-4)34-35-30(33-28)42-17-21-15-27(37)36-16-20(31)9-12-26(36)32-21/h7-16H,5-6,17H2,1-4H3
InChIKeyAEAIQKJKIISZDF-UHFFFAOYSA-N
MW650.56 g/mol
LogP6.08
Rot. Bonds11

About 2-[[5,6-bis(4-ethoxy-3-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanylmethyl]-7-bromopyrido[1,2-a]pyrimidin-4-one

2-[[5,6-bis(4-ethoxy-3-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanylmethyl]-7-bromopyrido[1,2-a]pyrimidin-4-one (PubChem CID 46368996) has the molecular formula C30H28BrN5O5S and a molecular weight of 650.56 g/mol. Its IUPAC name is 2-[[5,6-bis(4-ethoxy-3-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanylmethyl]-7-bromopyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[5,6-bis(4-ethoxy-3-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanylmethyl]-7-bromopyrido[1,2-a]pyrimidin-4-one
PubChem CID46368996
Molecular FormulaC30H28BrN5O5S
Molecular Weight650.56 g/mol
Exact Mass649.10
IUPAC Name2-[[5,6-bis(4-ethoxy-3-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanylmethyl]-7-bromopyrido[1,2-a]pyrimidin-4-one
SMILESCCOc1ccc(-c2nnc(SCc3cc(=O)n4cc(Br)ccc4n3)nc2-c2ccc(OCC)c(OC)c2)cc1OC
InChIInChI=1S/C30H28BrN5O5S/c1-5-40-22-10-7-18(13-24(22)38-3)28-29(19-8-11-23(41-6-2)25(14-19)39-4)34-35-30(33-28)42-17-21-15-27(37)36-16-20(31)9-12-26(36)32-21/h7-16H,5-6,17H2,1-4H3
InChIKeyAEAIQKJKIISZDF-UHFFFAOYSA-N
XLogP6.08
TPSA109.96 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500650.56
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 2-[[5,6-bis(4-ethoxy-3-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanylmethyl]-7-bromopyrido[1,2-a]pyrimidin-4-one with MolForge

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Related Compounds

7-bromo-2-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 2553758
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-methoxy-4-propoxybenzoate
CID 4787099
2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 7458078
7-bromo-2-[[4-(4-butylphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 5239498
7-bromo-2-[(2-hydroxyphenyl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 62000512
2-[[5,6-bis(4-ethoxy-3-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 46369005
2-[[5,6-bis(3,4-dimethoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-butan-2-ylacetamide
CID 6418375
3-[6-bromo-2-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid
CID 2756936
(Z)-3-[6-bromo-2-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid
CID 92908070
7-bromo-2-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one
CID 16769119
7-bromo-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)pyrido[1,2-a]pyrimidin-4-one
CID 9454268
7-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 6414083

Frequently Asked Questions

What is the IUPAC name of 2-[[5,6-bis(4-ethoxy-3-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanylmethyl]-7-bromopyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[5,6-bis(4-ethoxy-3-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanylmethyl]-7-bromopyrido[1,2-a]pyrimidin-4-one (CID 46368996) is 2-[[5,6-bis(4-ethoxy-3-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanylmethyl]-7-bromopyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[5,6-bis(4-ethoxy-3-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanylmethyl]-7-bromopyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[5,6-bis(4-ethoxy-3-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanylmethyl]-7-bromopyrido[1,2-a]pyrimidin-4-one is CCOc1ccc(-c2nnc(SCc3cc(=O)n4cc(Br)ccc4n3)nc2-c2ccc(OCC)c(OC)c2)cc1OC.
What is the InChIKey of 2-[[5,6-bis(4-ethoxy-3-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanylmethyl]-7-bromopyrido[1,2-a]pyrimidin-4-one?
The InChIKey is AEAIQKJKIISZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28BrN5O5S/c1-5-40-22-10-7-18(13-24(22)38-3)28-29(19-8-11-23(41-6-2)25(14-19)39-4)34-35-30(33-28)42-17-21-15-27(37)36-16-20(31)9-12-26(36)32-21/h7-16H,5-6,17H2,1-4H3.
What are the key properties of 2-[[5,6-bis(4-ethoxy-3-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanylmethyl]-7-bromopyrido[1,2-a]pyrimidin-4-one?
2-[[5,6-bis(4-ethoxy-3-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanylmethyl]-7-bromopyrido[1,2-a]pyrimidin-4-one has a molecular weight of 650.56 g/mol, XLogP of 6.08, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5,6-bis(4-ethoxy-3-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanylmethyl]-7-bromopyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 46368996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).