4-[[[2-(2-methylpropyl)-8-oxo-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]benzonitrile

C19H21N5O — CID 171909532

IUPAC4-[[[2-(2-methylpropyl)-8-oxo-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]benzonitrile
SMILESCC(C)Cc1nc(NCc2ccc(C#N)cc2)c2c(n1)C(=O)NCC2
InChIInChI=1S/C19H21N5O/c1-12(2)9-16-23-17-15(7-8-21-19(17)25)18(24-16)22-11-14-5-3-13(10-20)4-6-14/h3-6,12H,7-9,11H2,1-2H3,(H,21,25)(H,22,23,24)
InChIKeyBCZDQLFBXOJXSI-UHFFFAOYSA-N
MW335.41 g/mol
LogP2.44
Rot. Bonds5

About 4-[[[2-(2-methylpropyl)-8-oxo-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]benzonitrile

4-[[[2-(2-methylpropyl)-8-oxo-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]benzonitrile (PubChem CID 171909532) has the molecular formula C19H21N5O and a molecular weight of 335.41 g/mol. Its IUPAC name is 4-[[[2-(2-methylpropyl)-8-oxo-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[[2-(2-methylpropyl)-8-oxo-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]benzonitrile
PubChem CID171909532
Molecular FormulaC19H21N5O
Molecular Weight335.41 g/mol
Exact Mass335.17
IUPAC Name4-[[[2-(2-methylpropyl)-8-oxo-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]benzonitrile
SMILESCC(C)Cc1nc(NCc2ccc(C#N)cc2)c2c(n1)C(=O)NCC2
InChIInChI=1S/C19H21N5O/c1-12(2)9-16-23-17-15(7-8-21-19(17)25)18(24-16)22-11-14-5-3-13(10-20)4-6-14/h3-6,12H,7-9,11H2,1-2H3,(H,21,25)(H,22,23,24)
InChIKeyBCZDQLFBXOJXSI-UHFFFAOYSA-N
XLogP2.44
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[[2-(2-methylpropyl)-8-oxo-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]benzonitrile with MolForge

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Related Compounds

2-(2-methylpropyl)-4-[(3-methyl-4-pyridinyl)methylamino]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171388463
2-(2-methylpropyl)-4-[2-(3-methylpyrazol-1-yl)ethylamino]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171389034
2-propan-2-yl-4-(pyridin-4-ylmethylamino)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171387910
2-(2-methylpropyl)-4-[1-(2-methyl-1,2,4-triazol-3-yl)ethylamino]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171387055
4-(2-methylazetidin-1-yl)-2-(2-methylpropyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171385818
2-(2-methylpropyl)-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171386082
4-[[(3-methyl-2-pyridinyl)amino]methyl]benzonitrile
CID 60704932
2-pyridin-3-yl-4-(5,6,7,8-tetrahydronaphthalen-2-ylmethylamino)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171385384
2-(1,3-benzodioxol-5-ylmethyl)-4-(3-methoxypropylamino)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171387170
4-[[[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzonitrile
CID 71021202
4-[2-(3,5-dimethylpyrazol-1-yl)ethylamino]-2-(2-phenylethyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171387625
6-chloro-4-N-[(4-fluorophenyl)methyl]-2-(2-methylpropyl)pyrimidine-4,5-diamine
CID 82459523

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(2-methylpropyl)-8-oxo-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]benzonitrile?
The IUPAC name of 4-[[[2-(2-methylpropyl)-8-oxo-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]benzonitrile (CID 171909532) is 4-[[[2-(2-methylpropyl)-8-oxo-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[[2-(2-methylpropyl)-8-oxo-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]benzonitrile?
The canonical SMILES for 4-[[[2-(2-methylpropyl)-8-oxo-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]benzonitrile is CC(C)Cc1nc(NCc2ccc(C#N)cc2)c2c(n1)C(=O)NCC2.
What is the InChIKey of 4-[[[2-(2-methylpropyl)-8-oxo-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]benzonitrile?
The InChIKey is BCZDQLFBXOJXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O/c1-12(2)9-16-23-17-15(7-8-21-19(17)25)18(24-16)22-11-14-5-3-13(10-20)4-6-14/h3-6,12H,7-9,11H2,1-2H3,(H,21,25)(H,22,23,24).
What are the key properties of 4-[[[2-(2-methylpropyl)-8-oxo-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]benzonitrile?
4-[[[2-(2-methylpropyl)-8-oxo-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]benzonitrile has a molecular weight of 335.41 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(2-methylpropyl)-8-oxo-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]benzonitrile is sourced from PubChem (CID 171909532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).