4-[7-benzyl-2-(diethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]benzonitrile

C25H27N5 — CID 46206529

IUPAC4-[7-benzyl-2-(diethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]benzonitrile
SMILESCCN(CC)c1nc2c(c(-c3ccc(C#N)cc3)n1)CCN(Cc1ccccc1)C2
InChIInChI=1S/C25H27N5/c1-3-30(4-2)25-27-23-18-29(17-20-8-6-5-7-9-20)15-14-22(23)24(28-25)21-12-10-19(16-26)11-13-21/h5-13H,3-4,14-15,17-18H2,1-2H3
InChIKeyVLIDOLVWOJFXII-UHFFFAOYSA-N
MW397.53 g/mol
LogP4.42
Rot. Bonds6

About 4-[7-benzyl-2-(diethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]benzonitrile

4-[7-benzyl-2-(diethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]benzonitrile (PubChem CID 46206529) has the molecular formula C25H27N5 and a molecular weight of 397.53 g/mol. Its IUPAC name is 4-[7-benzyl-2-(diethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[7-benzyl-2-(diethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]benzonitrile
PubChem CID46206529
Molecular FormulaC25H27N5
Molecular Weight397.53 g/mol
Exact Mass397.23
IUPAC Name4-[7-benzyl-2-(diethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]benzonitrile
SMILESCCN(CC)c1nc2c(c(-c3ccc(C#N)cc3)n1)CCN(Cc1ccccc1)C2
InChIInChI=1S/C25H27N5/c1-3-30(4-2)25-27-23-18-29(17-20-8-6-5-7-9-20)15-14-22(23)24(28-25)21-12-10-19(16-26)11-13-21/h5-13H,3-4,14-15,17-18H2,1-2H3
InChIKeyVLIDOLVWOJFXII-UHFFFAOYSA-N
XLogP4.42
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.53
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[7-benzyl-2-(diethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 4-[7-benzyl-2-(diethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]benzonitrile (CID 46206529) is 4-[7-benzyl-2-(diethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[7-benzyl-2-(diethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 4-[7-benzyl-2-(diethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]benzonitrile is CCN(CC)c1nc2c(c(-c3ccc(C#N)cc3)n1)CCN(Cc1ccccc1)C2.
What is the InChIKey of 4-[7-benzyl-2-(diethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]benzonitrile?
The InChIKey is VLIDOLVWOJFXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5/c1-3-30(4-2)25-27-23-18-29(17-20-8-6-5-7-9-20)15-14-22(23)24(28-25)21-12-10-19(16-26)11-13-21/h5-13H,3-4,14-15,17-18H2,1-2H3.
What are the key properties of 4-[7-benzyl-2-(diethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]benzonitrile?
4-[7-benzyl-2-(diethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]benzonitrile has a molecular weight of 397.53 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-benzyl-2-(diethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 46206529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).