2-[4-(dimethylamino)-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]benzonitrile

C22H20N6O — CID 56874831

IUPAC2-[4-(dimethylamino)-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]benzonitrile
SMILESCN(C)c1nc(-c2cccnc2)nc2c1CCN(C(=O)c1ccccc1C#N)C2
InChIInChI=1S/C22H20N6O/c1-27(2)21-18-9-11-28(22(29)17-8-4-3-6-15(17)12-23)14-19(18)25-20(26-21)16-7-5-10-24-13-16/h3-8,10,13H,9,11,14H2,1-2H3
InChIKeyYBCOEOLOTATSLY-UHFFFAOYSA-N
MW384.44 g/mol
LogP2.67
Rot. Bonds3

About 2-[4-(dimethylamino)-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]benzonitrile

2-[4-(dimethylamino)-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]benzonitrile (PubChem CID 56874831) has the molecular formula C22H20N6O and a molecular weight of 384.44 g/mol. Its IUPAC name is 2-[4-(dimethylamino)-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]benzonitrile.

Molecular Properties

Compound Name2-[4-(dimethylamino)-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]benzonitrile
PubChem CID56874831
Molecular FormulaC22H20N6O
Molecular Weight384.44 g/mol
Exact Mass384.17
IUPAC Name2-[4-(dimethylamino)-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]benzonitrile
SMILESCN(C)c1nc(-c2cccnc2)nc2c1CCN(C(=O)c1ccccc1C#N)C2
InChIInChI=1S/C22H20N6O/c1-27(2)21-18-9-11-28(22(29)17-8-4-3-6-15(17)12-23)14-19(18)25-20(26-21)16-7-5-10-24-13-16/h3-8,10,13H,9,11,14H2,1-2H3
InChIKeyYBCOEOLOTATSLY-UHFFFAOYSA-N
XLogP2.67
TPSA86.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-(dimethylamino)-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]benzonitrile with MolForge

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Related Compounds

[4-(dimethylamino)-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-fluoro-4-methylphenyl)methanone
CID 56872654
1-[4-(dimethylamino)-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-hydroxyethanone
CID 56895395
cyclobutyl-[4-(dimethylamino)-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
CID 56873975
2-(4-oxo-2-pyridin-3-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl)benzonitrile
CID 135990735
1-[4-(dimethylamino)-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-methoxy-2-methylpropan-1-one
CID 56866999
4-[4-(dimethylamino)-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutanamide
CID 56917154
[4-(dimethylamino)-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-hydroxy-3-methylphenyl)methanone
CID 56882815
3-[4-(dimethylamino)-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1H-pyridin-2-one
CID 56870599
cyclobutyl-[4-(dimethylamino)-2-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
CID 56905451
[4-(dimethylamino)-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(1H-pyrrol-2-yl)methanone
CID 56863729
[4-(dimethylamino)-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(5-fluoro-2-methylphenyl)methanone
CID 56906082
1-[4-(dimethylamino)-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-methylpropan-1-one
CID 56899554

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]benzonitrile?
The IUPAC name of 2-[4-(dimethylamino)-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]benzonitrile (CID 56874831) is 2-[4-(dimethylamino)-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]benzonitrile.
What is the SMILES notation for 2-[4-(dimethylamino)-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]benzonitrile?
The canonical SMILES for 2-[4-(dimethylamino)-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]benzonitrile is CN(C)c1nc(-c2cccnc2)nc2c1CCN(C(=O)c1ccccc1C#N)C2.
What is the InChIKey of 2-[4-(dimethylamino)-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]benzonitrile?
The InChIKey is YBCOEOLOTATSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O/c1-27(2)21-18-9-11-28(22(29)17-8-4-3-6-15(17)12-23)14-19(18)25-20(26-21)16-7-5-10-24-13-16/h3-8,10,13H,9,11,14H2,1-2H3.
What are the key properties of 2-[4-(dimethylamino)-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]benzonitrile?
2-[4-(dimethylamino)-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]benzonitrile has a molecular weight of 384.44 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]benzonitrile is sourced from PubChem (CID 56874831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).