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

C17H25N7O — CID 56876849

IUPAC1-[2-(dimethylamino)-4-(3-imidazol-1-ylpropylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
SMILESCC(=O)N1CCc2c(nc(N(C)C)nc2NCCCn2ccnc2)C1
InChIInChI=1S/C17H25N7O/c1-13(25)24-9-5-14-15(11-24)20-17(22(2)3)21-16(14)19-6-4-8-23-10-7-18-12-23/h7,10,12H,4-6,8-9,11H2,1-3H3,(H,19,20,21)
InChIKeyXYYBVBUEHHDNLZ-UHFFFAOYSA-N
MW343.44 g/mol
LogP1.15
Rot. Bonds6

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

1-[2-(dimethylamino)-4-(3-imidazol-1-ylpropylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone (PubChem CID 56876849) has the molecular formula C17H25N7O and a molecular weight of 343.44 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-4-(3-imidazol-1-ylpropylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone.

Molecular Properties

Compound Name1-[2-(dimethylamino)-4-(3-imidazol-1-ylpropylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
PubChem CID56876849
Molecular FormulaC17H25N7O
Molecular Weight343.44 g/mol
Exact Mass343.21
IUPAC Name1-[2-(dimethylamino)-4-(3-imidazol-1-ylpropylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
SMILESCC(=O)N1CCc2c(nc(N(C)C)nc2NCCCn2ccnc2)C1
InChIInChI=1S/C17H25N7O/c1-13(25)24-9-5-14-15(11-24)20-17(22(2)3)21-16(14)19-6-4-8-23-10-7-18-12-23/h7,10,12H,4-6,8-9,11H2,1-3H3,(H,19,20,21)
InChIKeyXYYBVBUEHHDNLZ-UHFFFAOYSA-N
XLogP1.15
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.44
LogP ≤ 51.15
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-imidazol-1-ylpropylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
The IUPAC name of 1-[2-(dimethylamino)-4-(3-imidazol-1-ylpropylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone (CID 56876849) is 1-[2-(dimethylamino)-4-(3-imidazol-1-ylpropylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone.
What is the SMILES notation for 1-[2-(dimethylamino)-4-(3-imidazol-1-ylpropylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
The canonical SMILES for 1-[2-(dimethylamino)-4-(3-imidazol-1-ylpropylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone is CC(=O)N1CCc2c(nc(N(C)C)nc2NCCCn2ccnc2)C1.
What is the InChIKey of 1-[2-(dimethylamino)-4-(3-imidazol-1-ylpropylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
The InChIKey is XYYBVBUEHHDNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N7O/c1-13(25)24-9-5-14-15(11-24)20-17(22(2)3)21-16(14)19-6-4-8-23-10-7-18-12-23/h7,10,12H,4-6,8-9,11H2,1-3H3,(H,19,20,21).
What are the key properties of 1-[2-(dimethylamino)-4-(3-imidazol-1-ylpropylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
1-[2-(dimethylamino)-4-(3-imidazol-1-ylpropylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone has a molecular weight of 343.44 g/mol, XLogP of 1.15, 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-imidazol-1-ylpropylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone is sourced from PubChem (CID 56876849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).