2-[[4-benzyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one

C28H27N5O2S — CID 47093790

IUPAC2-[[4-benzyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCCc1ccc(OCc2nnc(SCc3cc(=O)n4ccc(C)cc4n3)n2Cc2ccccc2)cc1
InChIInChI=1S/C28H27N5O2S/c1-3-21-9-11-24(12-10-21)35-18-26-30-31-28(33(26)17-22-7-5-4-6-8-22)36-19-23-16-27(34)32-14-13-20(2)15-25(32)29-23/h4-16H,3,17-19H2,1-2H3
InChIKeyKDEHDPNSFBOJKD-UHFFFAOYSA-N
MW497.62 g/mol
LogP5.08
Rot. Bonds9

About 2-[[4-benzyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one

2-[[4-benzyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 47093790) has the molecular formula C28H27N5O2S and a molecular weight of 497.62 g/mol. Its IUPAC name is 2-[[4-benzyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[4-benzyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID47093790
Molecular FormulaC28H27N5O2S
Molecular Weight497.62 g/mol
Exact Mass497.19
IUPAC Name2-[[4-benzyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCCc1ccc(OCc2nnc(SCc3cc(=O)n4ccc(C)cc4n3)n2Cc2ccccc2)cc1
InChIInChI=1S/C28H27N5O2S/c1-3-21-9-11-24(12-10-21)35-18-26-30-31-28(33(26)17-22-7-5-4-6-8-22)36-19-23-16-27(34)32-14-13-20(2)15-25(32)29-23/h4-16H,3,17-19H2,1-2H3
InChIKeyKDEHDPNSFBOJKD-UHFFFAOYSA-N
XLogP5.08
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.62
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[[4-benzyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one with MolForge

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Launch Full Analysis

Related Compounds

2-[[5-[(4-chlorophenoxy)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one
CID 47094109
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one
CID 16513774
2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one
CID 16513902
4-ethyl-3-[(4-ethylphenoxy)methyl]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 19632148
3-[[4-benzyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 1163566
ethyl 2-[[4-benzyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1135060
1-[4-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]-3-phenylurea
CID 46356408
2-[[4-benzyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1154819
2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine
CID 21165389
2-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one
CID 16505797
7-[[5-[(3,5-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 21166066
2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one
CID 16516385

Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[4-benzyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one (CID 47093790) is 2-[[4-benzyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[4-benzyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[4-benzyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one is CCc1ccc(OCc2nnc(SCc3cc(=O)n4ccc(C)cc4n3)n2Cc2ccccc2)cc1.
What is the InChIKey of 2-[[4-benzyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is KDEHDPNSFBOJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O2S/c1-3-21-9-11-24(12-10-21)35-18-26-30-31-28(33(26)17-22-7-5-4-6-8-22)36-19-23-16-27(34)32-14-13-20(2)15-25(32)29-23/h4-16H,3,17-19H2,1-2H3.
What are the key properties of 2-[[4-benzyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one?
2-[[4-benzyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 497.62 g/mol, XLogP of 5.08, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 47093790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).