4-[(2-cyclohexyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-1,5-dimethylpyrrole-2-carbonitrile

C21H27N5O — CID 135945115

IUPAC4-[(2-cyclohexyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCc1c(CN2CCc3nc(C4CCCCC4)[nH]c(=O)c3C2)cc(C#N)n1C
InChIInChI=1S/C21H27N5O/c1-14-16(10-17(11-22)25(14)2)12-26-9-8-19-18(13-26)21(27)24-20(23-19)15-6-4-3-5-7-15/h10,15H,3-9,12-13H2,1-2H3,(H,23,24,27)
InChIKeyRNDNOAKISTZAAA-UHFFFAOYSA-N
MW365.48 g/mol
LogP2.89
Rot. Bonds3

About 4-[(2-cyclohexyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-1,5-dimethylpyrrole-2-carbonitrile

4-[(2-cyclohexyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-1,5-dimethylpyrrole-2-carbonitrile (PubChem CID 135945115) has the molecular formula C21H27N5O and a molecular weight of 365.48 g/mol. Its IUPAC name is 4-[(2-cyclohexyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-1,5-dimethylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[(2-cyclohexyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-1,5-dimethylpyrrole-2-carbonitrile
PubChem CID135945115
Molecular FormulaC21H27N5O
Molecular Weight365.48 g/mol
Exact Mass365.22
IUPAC Name4-[(2-cyclohexyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCc1c(CN2CCc3nc(C4CCCCC4)[nH]c(=O)c3C2)cc(C#N)n1C
InChIInChI=1S/C21H27N5O/c1-14-16(10-17(11-22)25(14)2)12-26-9-8-19-18(13-26)21(27)24-20(23-19)15-6-4-3-5-7-15/h10,15H,3-9,12-13H2,1-2H3,(H,23,24,27)
InChIKeyRNDNOAKISTZAAA-UHFFFAOYSA-N
XLogP2.89
TPSA77.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2-cyclopropyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 135945112
2-cyclohexyl-6-[(2-methyl-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135947828
2-cyclohexyl-6-[(1-methylpyrazol-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944835
2-cyclohexyl-6-[(2,4-dichlorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916903
2-cyclopropyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862464
2-cyclohexyl-6-[(3,5-dihydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918520
2-cyclohexyl-6-[(5-methylfuran-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135860970
2-cyclohexyl-6-[(3,4,5-trifluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918242
6-[(2-chloroquinolin-3-yl)methyl]-2-cyclohexyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862187
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-[[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944695
6-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-cyclohexyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862067

Frequently Asked Questions

What is the IUPAC name of 4-[(2-cyclohexyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The IUPAC name of 4-[(2-cyclohexyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-1,5-dimethylpyrrole-2-carbonitrile (CID 135945115) is 4-[(2-cyclohexyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-1,5-dimethylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[(2-cyclohexyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[(2-cyclohexyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-1,5-dimethylpyrrole-2-carbonitrile is Cc1c(CN2CCc3nc(C4CCCCC4)[nH]c(=O)c3C2)cc(C#N)n1C.
What is the InChIKey of 4-[(2-cyclohexyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The InChIKey is RNDNOAKISTZAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O/c1-14-16(10-17(11-22)25(14)2)12-26-9-8-19-18(13-26)21(27)24-20(23-19)15-6-4-3-5-7-15/h10,15H,3-9,12-13H2,1-2H3,(H,23,24,27).
What are the key properties of 4-[(2-cyclohexyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-1,5-dimethylpyrrole-2-carbonitrile?
4-[(2-cyclohexyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-1,5-dimethylpyrrole-2-carbonitrile has a molecular weight of 365.48 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-cyclohexyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-1,5-dimethylpyrrole-2-carbonitrile is sourced from PubChem (CID 135945115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).