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

C18H27N7O — CID 70776364

IUPAC1-[2-(dimethylamino)-4-[3-(2-methylimidazol-1-yl)propylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
SMILESCC(=O)N1CCc2c(nc(N(C)C)nc2NCCCn2ccnc2C)C1
InChIInChI=1S/C18H27N7O/c1-13-19-8-11-24(13)9-5-7-20-17-15-6-10-25(14(2)26)12-16(15)21-18(22-17)23(3)4/h8,11H,5-7,9-10,12H2,1-4H3,(H,20,21,22)
InChIKeyBVQCUYLLBFOJGA-UHFFFAOYSA-N
MW357.46 g/mol
LogP1.45
Rot. Bonds6

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

1-[2-(dimethylamino)-4-[3-(2-methylimidazol-1-yl)propylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone (PubChem CID 70776364) has the molecular formula C18H27N7O and a molecular weight of 357.46 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-4-[3-(2-methylimidazol-1-yl)propylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone.

Molecular Properties

Compound Name1-[2-(dimethylamino)-4-[3-(2-methylimidazol-1-yl)propylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
PubChem CID70776364
Molecular FormulaC18H27N7O
Molecular Weight357.46 g/mol
Exact Mass357.23
IUPAC Name1-[2-(dimethylamino)-4-[3-(2-methylimidazol-1-yl)propylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
SMILESCC(=O)N1CCc2c(nc(N(C)C)nc2NCCCn2ccnc2C)C1
InChIInChI=1S/C18H27N7O/c1-13-19-8-11-24(13)9-5-7-20-17-15-6-10-25(14(2)26)12-16(15)21-18(22-17)23(3)4/h8,11H,5-7,9-10,12H2,1-4H3,(H,20,21,22)
InChIKeyBVQCUYLLBFOJGA-UHFFFAOYSA-N
XLogP1.45
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2-methylimidazol-1-yl)propylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
The IUPAC name of 1-[2-(dimethylamino)-4-[3-(2-methylimidazol-1-yl)propylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone (CID 70776364) is 1-[2-(dimethylamino)-4-[3-(2-methylimidazol-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-(2-methylimidazol-1-yl)propylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
The canonical SMILES for 1-[2-(dimethylamino)-4-[3-(2-methylimidazol-1-yl)propylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone is CC(=O)N1CCc2c(nc(N(C)C)nc2NCCCn2ccnc2C)C1.
What is the InChIKey of 1-[2-(dimethylamino)-4-[3-(2-methylimidazol-1-yl)propylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
The InChIKey is BVQCUYLLBFOJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7O/c1-13-19-8-11-24(13)9-5-7-20-17-15-6-10-25(14(2)26)12-16(15)21-18(22-17)23(3)4/h8,11H,5-7,9-10,12H2,1-4H3,(H,20,21,22).
What are the key properties of 1-[2-(dimethylamino)-4-[3-(2-methylimidazol-1-yl)propylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
1-[2-(dimethylamino)-4-[3-(2-methylimidazol-1-yl)propylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone has a molecular weight of 357.46 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-4-[3-(2-methylimidazol-1-yl)propylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone is sourced from PubChem (CID 70776364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).