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

C26H29N5O3S — CID 46805909

IUPAC2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCOc1ccc(-c2nnc(SCc3cc(=O)n4c(C)cccc4n3)n2C2CCCCC2)cc1OC
InChIInChI=1S/C26H29N5O3S/c1-17-8-7-11-23-27-19(15-24(32)30(17)23)16-35-26-29-28-25(31(26)20-9-5-4-6-10-20)18-12-13-21(33-2)22(14-18)34-3/h7-8,11-15,20H,4-6,9-10,16H2,1-3H3
InChIKeyUIJLMNKABUYFLI-UHFFFAOYSA-N
MW491.62 g/mol
LogP5.08
Rot. Bonds7

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

2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 46805909) has the molecular formula C26H29N5O3S and a molecular weight of 491.62 g/mol. Its IUPAC name is 2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID46805909
Molecular FormulaC26H29N5O3S
Molecular Weight491.62 g/mol
Exact Mass491.20
IUPAC Name2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCOc1ccc(-c2nnc(SCc3cc(=O)n4c(C)cccc4n3)n2C2CCCCC2)cc1OC
InChIInChI=1S/C26H29N5O3S/c1-17-8-7-11-23-27-19(15-24(32)30(17)23)16-35-26-29-28-25(31(26)20-9-5-4-6-10-20)18-12-13-21(33-2)22(14-18)34-3/h7-8,11-15,20H,4-6,9-10,16H2,1-3H3
InChIKeyUIJLMNKABUYFLI-UHFFFAOYSA-N
XLogP5.08
TPSA83.54 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.62
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-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-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 8970188
(1S)-2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol
CID 41361629
1-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 7895812
2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 42963844
2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 46602161
N-cyclohexyl-2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4799208
methyl 2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate
CID 31524910
2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 3984663
2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 2623520
2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dihydroxyphenyl)ethanone
CID 42967315
4-cyclohexyl-3-(3,4-dimethoxyphenyl)-5-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-1,2,4-triazole
CID 7895808
2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 46805119

Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one (CID 46805909) is 2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one is COc1ccc(-c2nnc(SCc3cc(=O)n4c(C)cccc4n3)n2C2CCCCC2)cc1OC.
What is the InChIKey of 2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is UIJLMNKABUYFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3S/c1-17-8-7-11-23-27-19(15-24(32)30(17)23)16-35-26-29-28-25(31(26)20-9-5-4-6-10-20)18-12-13-21(33-2)22(14-18)34-3/h7-8,11-15,20H,4-6,9-10,16H2,1-3H3.
What are the key properties of 2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 491.62 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 46805909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).