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

C18H21N5O — CID 135945112

IUPAC4-[(2-cyclopropyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCc1c(CN2CCc3nc(C4CC4)[nH]c(=O)c3C2)cc(C#N)n1C
InChIInChI=1S/C18H21N5O/c1-11-13(7-14(8-19)22(11)2)9-23-6-5-16-15(10-23)18(24)21-17(20-16)12-3-4-12/h7,12H,3-6,9-10H2,1-2H3,(H,20,21,24)
InChIKeyARQDGMLUAKSCCO-UHFFFAOYSA-N
MW323.40 g/mol
LogP1.72
Rot. Bonds3

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

4-[(2-cyclopropyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-1,5-dimethylpyrrole-2-carbonitrile (PubChem CID 135945112) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is 4-[(2-cyclopropyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-1,5-dimethylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[(2-cyclopropyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-1,5-dimethylpyrrole-2-carbonitrile
PubChem CID135945112
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC Name4-[(2-cyclopropyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCc1c(CN2CCc3nc(C4CC4)[nH]c(=O)c3C2)cc(C#N)n1C
InChIInChI=1S/C18H21N5O/c1-11-13(7-14(8-19)22(11)2)9-23-6-5-16-15(10-23)18(24)21-17(20-16)12-3-4-12/h7,12H,3-6,9-10H2,1-2H3,(H,20,21,24)
InChIKeyARQDGMLUAKSCCO-UHFFFAOYSA-N
XLogP1.72
TPSA77.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2-cyclohexyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 135945115
2-cyclopropyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862464
4-[(2-cyclopropyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile
CID 135919834
2-cyclopropyl-6-[(2-methylpyrazol-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944852
6-[(2-chloro-7-methylquinolin-3-yl)methyl]-2-cyclopropyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135942974
2-cyclopropyl-6-(pyrimidin-5-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944892
2-cyclopropyl-6-[(1-methylbenzimidazol-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862304
2-cyclopropyl-6-[(4-methyl-2-phenylpyrimidin-5-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944112
2-cyclopropyl-6-[[2-(trifluoromethyl)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918219
2-cyclopropyl-6-[(2,4,6-trimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916880
2-cyclohexyl-6-[(2-methyl-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135947828
2-cyclopropyl-6-[(2,3-dimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916700

Frequently Asked Questions

What is the IUPAC name of 4-[(2-cyclopropyl-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-cyclopropyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-1,5-dimethylpyrrole-2-carbonitrile (CID 135945112) is 4-[(2-cyclopropyl-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-cyclopropyl-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-cyclopropyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-1,5-dimethylpyrrole-2-carbonitrile is Cc1c(CN2CCc3nc(C4CC4)[nH]c(=O)c3C2)cc(C#N)n1C.
What is the InChIKey of 4-[(2-cyclopropyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The InChIKey is ARQDGMLUAKSCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O/c1-11-13(7-14(8-19)22(11)2)9-23-6-5-16-15(10-23)18(24)21-17(20-16)12-3-4-12/h7,12H,3-6,9-10H2,1-2H3,(H,20,21,24).
What are the key properties of 4-[(2-cyclopropyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-1,5-dimethylpyrrole-2-carbonitrile?
4-[(2-cyclopropyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-1,5-dimethylpyrrole-2-carbonitrile has a molecular weight of 323.40 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-cyclopropyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-1,5-dimethylpyrrole-2-carbonitrile is sourced from PubChem (CID 135945112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).