1-[2-(dimethylamino)-4-[3-(1,2,4-triazol-1-yl)propylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone

C16H24N8O — CID 56862095

IUPAC1-[2-(dimethylamino)-4-[3-(1,2,4-triazol-1-yl)propylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
SMILESCC(=O)N1CCc2c(nc(N(C)C)nc2NCCCn2cncn2)C1
InChIInChI=1S/C16H24N8O/c1-12(25)23-8-5-13-14(9-23)20-16(22(2)3)21-15(13)18-6-4-7-24-11-17-10-19-24/h10-11H,4-9H2,1-3H3,(H,18,20,21)
InChIKeyZNWRQCRTQKYPJW-UHFFFAOYSA-N
MW344.42 g/mol
LogP0.54
Rot. Bonds6

About 1-[2-(dimethylamino)-4-[3-(1,2,4-triazol-1-yl)propylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone

1-[2-(dimethylamino)-4-[3-(1,2,4-triazol-1-yl)propylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone (PubChem CID 56862095) has the molecular formula C16H24N8O and a molecular weight of 344.42 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-4-[3-(1,2,4-triazol-1-yl)propylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone.

Molecular Properties

Compound Name1-[2-(dimethylamino)-4-[3-(1,2,4-triazol-1-yl)propylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
PubChem CID56862095
Molecular FormulaC16H24N8O
Molecular Weight344.42 g/mol
Exact Mass344.21
IUPAC Name1-[2-(dimethylamino)-4-[3-(1,2,4-triazol-1-yl)propylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
SMILESCC(=O)N1CCc2c(nc(N(C)C)nc2NCCCn2cncn2)C1
InChIInChI=1S/C16H24N8O/c1-12(25)23-8-5-13-14(9-23)20-16(22(2)3)21-15(13)18-6-4-7-24-11-17-10-19-24/h10-11H,4-9H2,1-3H3,(H,18,20,21)
InChIKeyZNWRQCRTQKYPJW-UHFFFAOYSA-N
XLogP0.54
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 1-[2-(dimethylamino)-4-[3-(1,2,4-triazol-1-yl)propylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
The IUPAC name of 1-[2-(dimethylamino)-4-[3-(1,2,4-triazol-1-yl)propylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone (CID 56862095) is 1-[2-(dimethylamino)-4-[3-(1,2,4-triazol-1-yl)propylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone.
What is the SMILES notation for 1-[2-(dimethylamino)-4-[3-(1,2,4-triazol-1-yl)propylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
The canonical SMILES for 1-[2-(dimethylamino)-4-[3-(1,2,4-triazol-1-yl)propylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone is CC(=O)N1CCc2c(nc(N(C)C)nc2NCCCn2cncn2)C1.
What is the InChIKey of 1-[2-(dimethylamino)-4-[3-(1,2,4-triazol-1-yl)propylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
The InChIKey is ZNWRQCRTQKYPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N8O/c1-12(25)23-8-5-13-14(9-23)20-16(22(2)3)21-15(13)18-6-4-7-24-11-17-10-19-24/h10-11H,4-9H2,1-3H3,(H,18,20,21).
What are the key properties of 1-[2-(dimethylamino)-4-[3-(1,2,4-triazol-1-yl)propylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
1-[2-(dimethylamino)-4-[3-(1,2,4-triazol-1-yl)propylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone has a molecular weight of 344.42 g/mol, XLogP of 0.54, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-4-[3-(1,2,4-triazol-1-yl)propylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone is sourced from PubChem (CID 56862095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).