2-cyclohexyl-6-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C27H32N4OS — CID 135945715

IUPAC2-cyclohexyl-6-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCSc1ccc(-c2ccc(CN3CCc4nc(C5CCCCC5)[nH]c(=O)c4C3)cn2)cc1
InChIInChI=1S/C27H32N4OS/c1-2-33-22-11-9-20(10-12-22)24-13-8-19(16-28-24)17-31-15-14-25-23(18-31)27(32)30-26(29-25)21-6-4-3-5-7-21/h8-13,16,21H,2-7,14-15,17-18H2,1H3,(H,29,30,32)
InChIKeyAKTCSUGWVOFBHA-UHFFFAOYSA-N
MW460.65 g/mol
LogP5.55
Rot. Bonds6

About 2-cyclohexyl-6-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

2-cyclohexyl-6-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135945715) has the molecular formula C27H32N4OS and a molecular weight of 460.65 g/mol. Its IUPAC name is 2-cyclohexyl-6-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-cyclohexyl-6-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135945715
Molecular FormulaC27H32N4OS
Molecular Weight460.65 g/mol
Exact Mass460.23
IUPAC Name2-cyclohexyl-6-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCSc1ccc(-c2ccc(CN3CCc4nc(C5CCCCC5)[nH]c(=O)c4C3)cn2)cc1
InChIInChI=1S/C27H32N4OS/c1-2-33-22-11-9-20(10-12-22)24-13-8-19(16-28-24)17-31-15-14-25-23(18-31)27(32)30-26(29-25)21-6-4-3-5-7-21/h8-13,16,21H,2-7,14-15,17-18H2,1H3,(H,29,30,32)
InChIKeyAKTCSUGWVOFBHA-UHFFFAOYSA-N
XLogP5.55
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.65
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-cyclohexyl-6-[(6-phenyl-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944455
6-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945708
2-cyclopropyl-6-[[6-(4-fluorophenyl)-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945652
6-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945709
2-(4-aminophenyl)-6-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945713
6-[(6-bromo-3-pyridinyl)methyl]-2-cyclohexyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945275
6-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945714
2-cyclopropyl-6-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945432
2-cyclohexyl-6-[[6-(furan-2-yl)-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945355
2-cyclohexyl-6-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24914300
2-cyclopropyl-6-[(6-piperidin-1-yl-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135946072
6-[(6-chloro-3-pyridinyl)methyl]-2-cyclopropyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944532

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-6-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-cyclohexyl-6-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135945715) is 2-cyclohexyl-6-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-cyclohexyl-6-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-cyclohexyl-6-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CCSc1ccc(-c2ccc(CN3CCc4nc(C5CCCCC5)[nH]c(=O)c4C3)cn2)cc1.
What is the InChIKey of 2-cyclohexyl-6-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is AKTCSUGWVOFBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4OS/c1-2-33-22-11-9-20(10-12-22)24-13-8-19(16-28-24)17-31-15-14-25-23(18-31)27(32)30-26(29-25)21-6-4-3-5-7-21/h8-13,16,21H,2-7,14-15,17-18H2,1H3,(H,29,30,32).
What are the key properties of 2-cyclohexyl-6-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-cyclohexyl-6-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 460.65 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-6-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135945715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).