4-[3-[4-(dimethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propoxy]benzonitrile

C19H23N5O — CID 86773045

IUPAC4-[3-[4-(dimethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propoxy]benzonitrile
SMILESCN(C)c1ncnc2c1CN(CCCOc1ccc(C#N)cc1)CC2
InChIInChI=1S/C19H23N5O/c1-23(2)19-17-13-24(10-8-18(17)21-14-22-19)9-3-11-25-16-6-4-15(12-20)5-7-16/h4-7,14H,3,8-11,13H2,1-2H3
InChIKeyHQTDGIUFHOAERC-UHFFFAOYSA-N
MW337.43 g/mol
LogP2.24
Rot. Bonds6

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

4-[3-[4-(dimethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propoxy]benzonitrile (PubChem CID 86773045) has the molecular formula C19H23N5O and a molecular weight of 337.43 g/mol. Its IUPAC name is 4-[3-[4-(dimethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-[4-(dimethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propoxy]benzonitrile
PubChem CID86773045
Molecular FormulaC19H23N5O
Molecular Weight337.43 g/mol
Exact Mass337.19
IUPAC Name4-[3-[4-(dimethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propoxy]benzonitrile
SMILESCN(C)c1ncnc2c1CN(CCCOc1ccc(C#N)cc1)CC2
InChIInChI=1S/C19H23N5O/c1-23(2)19-17-13-24(10-8-18(17)21-14-22-19)9-3-11-25-16-6-4-15(12-20)5-7-16/h4-7,14H,3,8-11,13H2,1-2H3
InChIKeyHQTDGIUFHOAERC-UHFFFAOYSA-N
XLogP2.24
TPSA65.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(dimethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propoxy]benzonitrile?
The IUPAC name of 4-[3-[4-(dimethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propoxy]benzonitrile (CID 86773045) is 4-[3-[4-(dimethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propoxy]benzonitrile.
What is the SMILES notation for 4-[3-[4-(dimethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propoxy]benzonitrile?
The canonical SMILES for 4-[3-[4-(dimethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propoxy]benzonitrile is CN(C)c1ncnc2c1CN(CCCOc1ccc(C#N)cc1)CC2.
What is the InChIKey of 4-[3-[4-(dimethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propoxy]benzonitrile?
The InChIKey is HQTDGIUFHOAERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O/c1-23(2)19-17-13-24(10-8-18(17)21-14-22-19)9-3-11-25-16-6-4-15(12-20)5-7-16/h4-7,14H,3,8-11,13H2,1-2H3.
What are the key properties of 4-[3-[4-(dimethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propoxy]benzonitrile?
4-[3-[4-(dimethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propoxy]benzonitrile has a molecular weight of 337.43 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(dimethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propoxy]benzonitrile is sourced from PubChem (CID 86773045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).