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

C25H27ClN4O2 — CID 135942717

IUPAC6-[[2-(4-chlorophenoxy)-3-pyridinyl]methyl]-2-cyclohexyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(C2CCCCC2)nc2c1CN(Cc1cccnc1Oc1ccc(Cl)cc1)CC2
InChIInChI=1S/C25H27ClN4O2/c26-19-8-10-20(11-9-19)32-25-18(7-4-13-27-25)15-30-14-12-22-21(16-30)24(31)29-23(28-22)17-5-2-1-3-6-17/h4,7-11,13,17H,1-3,5-6,12,14-16H2,(H,28,29,31)
InChIKeyCMNOKGJBNLKCNL-UHFFFAOYSA-N
MW450.97 g/mol
LogP5.22
Rot. Bonds5

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

6-[[2-(4-chlorophenoxy)-3-pyridinyl]methyl]-2-cyclohexyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135942717) has the molecular formula C25H27ClN4O2 and a molecular weight of 450.97 g/mol. Its IUPAC name is 6-[[2-(4-chlorophenoxy)-3-pyridinyl]methyl]-2-cyclohexyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[[2-(4-chlorophenoxy)-3-pyridinyl]methyl]-2-cyclohexyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135942717
Molecular FormulaC25H27ClN4O2
Molecular Weight450.97 g/mol
Exact Mass450.18
IUPAC Name6-[[2-(4-chlorophenoxy)-3-pyridinyl]methyl]-2-cyclohexyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(C2CCCCC2)nc2c1CN(Cc1cccnc1Oc1ccc(Cl)cc1)CC2
InChIInChI=1S/C25H27ClN4O2/c26-19-8-10-20(11-9-19)32-25-18(7-4-13-27-25)15-30-14-12-22-21(16-30)24(31)29-23(28-22)17-5-2-1-3-6-17/h4,7-11,13,17H,1-3,5-6,12,14-16H2,(H,28,29,31)
InChIKeyCMNOKGJBNLKCNL-UHFFFAOYSA-N
XLogP5.22
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.97
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-cyclohexyl-6-[(2-methoxy-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945255
2-cyclohexyl-6-[(2-methyl-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135947828
2-cyclohexyl-6-[(2,4-dichlorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916903
2-cyclohexyl-6-[(2,6-dichlorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917263
6-[(2-chloroquinolin-3-yl)methyl]-2-cyclohexyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862187
2-cyclohexyl-6-[(2-nitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918182
6-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-2-cyclohexyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917583
6-[(5-chloro-2,3-dimethoxyphenyl)methyl]-2-cyclohexyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135920196
2-cyclohexyl-6-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918340
2-cyclohexyl-6-[(3,4,5-trifluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918242
2-cyclohexyl-6-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945215
2-cyclohexyl-7-[(2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865980

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(4-chlorophenoxy)-3-pyridinyl]methyl]-2-cyclohexyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[[2-(4-chlorophenoxy)-3-pyridinyl]methyl]-2-cyclohexyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135942717) is 6-[[2-(4-chlorophenoxy)-3-pyridinyl]methyl]-2-cyclohexyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[[2-(4-chlorophenoxy)-3-pyridinyl]methyl]-2-cyclohexyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[[2-(4-chlorophenoxy)-3-pyridinyl]methyl]-2-cyclohexyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(C2CCCCC2)nc2c1CN(Cc1cccnc1Oc1ccc(Cl)cc1)CC2.
What is the InChIKey of 6-[[2-(4-chlorophenoxy)-3-pyridinyl]methyl]-2-cyclohexyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is CMNOKGJBNLKCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O2/c26-19-8-10-20(11-9-19)32-25-18(7-4-13-27-25)15-30-14-12-22-21(16-30)24(31)29-23(28-22)17-5-2-1-3-6-17/h4,7-11,13,17H,1-3,5-6,12,14-16H2,(H,28,29,31).
What are the key properties of 6-[[2-(4-chlorophenoxy)-3-pyridinyl]methyl]-2-cyclohexyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[[2-(4-chlorophenoxy)-3-pyridinyl]methyl]-2-cyclohexyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 450.97 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(4-chlorophenoxy)-3-pyridinyl]methyl]-2-cyclohexyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135942717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).