6-benzyl-2-[4-(ethylsulfanylmethyl)anilino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C23H26N4OS — CID 136683744

IUPAC6-benzyl-2-[4-(ethylsulfanylmethyl)anilino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCSCc1ccc(Nc2nc3c(c(=O)[nH]2)CN(Cc2ccccc2)CC3)cc1
InChIInChI=1S/C23H26N4OS/c1-2-29-16-18-8-10-19(11-9-18)24-23-25-21-12-13-27(15-20(21)22(28)26-23)14-17-6-4-3-5-7-17/h3-11H,2,12-16H2,1H3,(H2,24,25,26,28)
InChIKeyOZGLRNZNHQQDQW-UHFFFAOYSA-N
MW406.56 g/mol
LogP4.32
Rot. Bonds7

About 6-benzyl-2-[4-(ethylsulfanylmethyl)anilino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-benzyl-2-[4-(ethylsulfanylmethyl)anilino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 136683744) has the molecular formula C23H26N4OS and a molecular weight of 406.56 g/mol. Its IUPAC name is 6-benzyl-2-[4-(ethylsulfanylmethyl)anilino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-benzyl-2-[4-(ethylsulfanylmethyl)anilino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID136683744
Molecular FormulaC23H26N4OS
Molecular Weight406.56 g/mol
Exact Mass406.18
IUPAC Name6-benzyl-2-[4-(ethylsulfanylmethyl)anilino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCSCc1ccc(Nc2nc3c(c(=O)[nH]2)CN(Cc2ccccc2)CC3)cc1
InChIInChI=1S/C23H26N4OS/c1-2-29-16-18-8-10-19(11-9-18)24-23-25-21-12-13-27(15-20(21)22(28)26-23)14-17-6-4-3-5-7-17/h3-11H,2,12-16H2,1H3,(H2,24,25,26,28)
InChIKeyOZGLRNZNHQQDQW-UHFFFAOYSA-N
XLogP4.32
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-benzyl-2-[4-(ethylsulfanylmethyl)anilino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one with MolForge

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Related Compounds

6-benzyl-2-(4-propan-2-yloxyanilino)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136778863
butyl 4-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)amino]benzoate
CID 136779116
2-[4-(pyrrolidin-1-ylmethyl)anilino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136683639
6-benzyl-2-[[4-(trifluoromethyl)phenyl]methylamino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 177383007
2-phenyl-6-[(4-propylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135920104
2-(4-ethylanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135611961
2-amino-6-[(4-propylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135920106
6-benzyl-2-[(2Z)-2-[(1-ethyl-2-methylindol-3-yl)methylidene]hydrazinyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136788513
6-benzyl-2-[2-(2-phenyl-1,3-thiazol-4-yl)ethylamino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136683769
6-benzyl-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 137091053
1-(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidine-4-carboxylic acid
CID 136925266
2-benzylsulfanyl-6-(2-phenylethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 137316890

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-2-[4-(ethylsulfanylmethyl)anilino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-benzyl-2-[4-(ethylsulfanylmethyl)anilino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 136683744) is 6-benzyl-2-[4-(ethylsulfanylmethyl)anilino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-benzyl-2-[4-(ethylsulfanylmethyl)anilino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-benzyl-2-[4-(ethylsulfanylmethyl)anilino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CCSCc1ccc(Nc2nc3c(c(=O)[nH]2)CN(Cc2ccccc2)CC3)cc1.
What is the InChIKey of 6-benzyl-2-[4-(ethylsulfanylmethyl)anilino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is OZGLRNZNHQQDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4OS/c1-2-29-16-18-8-10-19(11-9-18)24-23-25-21-12-13-27(15-20(21)22(28)26-23)14-17-6-4-3-5-7-17/h3-11H,2,12-16H2,1H3,(H2,24,25,26,28).
What are the key properties of 6-benzyl-2-[4-(ethylsulfanylmethyl)anilino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-benzyl-2-[4-(ethylsulfanylmethyl)anilino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 406.56 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-2-[4-(ethylsulfanylmethyl)anilino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136683744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).