7-methyl-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one

C26H24N6OS — CID 16526517

IUPAC7-methyl-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc2nc(CSc3nnc(-c4cccnc4)n3-c3ccccc3C(C)C)cc(=O)n2c1
InChIInChI=1S/C26H24N6OS/c1-17(2)21-8-4-5-9-22(21)32-25(19-7-6-12-27-14-19)29-30-26(32)34-16-20-13-24(33)31-15-18(3)10-11-23(31)28-20/h4-15,17H,16H2,1-3H3
InChIKeyDEULVTXYWGXWPV-UHFFFAOYSA-N
MW468.59 g/mol
LogP5.06
Rot. Bonds6

About 7-methyl-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one

7-methyl-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 16526517) has the molecular formula C26H24N6OS and a molecular weight of 468.59 g/mol. Its IUPAC name is 7-methyl-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name7-methyl-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID16526517
Molecular FormulaC26H24N6OS
Molecular Weight468.59 g/mol
Exact Mass468.17
IUPAC Name7-methyl-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc2nc(CSc3nnc(-c4cccnc4)n3-c3ccccc3C(C)C)cc(=O)n2c1
InChIInChI=1S/C26H24N6OS/c1-17(2)21-8-4-5-9-22(21)32-25(19-7-6-12-27-14-19)29-30-26(32)34-16-20-13-24(33)31-15-18(3)10-11-23(31)28-20/h4-15,17H,16H2,1-3H3
InChIKeyDEULVTXYWGXWPV-UHFFFAOYSA-N
XLogP5.06
TPSA77.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.59
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7-methyl-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one with MolForge

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Related Compounds

8-methyl-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 16534048
2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 16532750
9-methyl-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 46805754
3-[5-[(4-methoxyphenyl)methylsulfanyl]-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]pyridine
CID 16578584
2-[[5-(furan-3-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 118541849
2-[[4-(2-methoxyphenyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 118541909
6-chloro-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine
CID 31713133
3-[4-(2-propan-2-ylphenyl)-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 46678753
1-(difluoromethyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole
CID 16625040
2-methyl-7-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 46482363
2-[[4-(2-methoxyphenyl)-5-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 118541908
tert-butyl 2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 40533877

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 7-methyl-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one (CID 16526517) is 7-methyl-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 7-methyl-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 7-methyl-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one is Cc1ccc2nc(CSc3nnc(-c4cccnc4)n3-c3ccccc3C(C)C)cc(=O)n2c1.
What is the InChIKey of 7-methyl-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is DEULVTXYWGXWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6OS/c1-17(2)21-8-4-5-9-22(21)32-25(19-7-6-12-27-14-19)29-30-26(32)34-16-20-13-24(33)31-15-18(3)10-11-23(31)28-20/h4-15,17H,16H2,1-3H3.
What are the key properties of 7-methyl-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
7-methyl-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 468.59 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 16526517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).