6-(azepan-4-yl)-4-(3-imidazol-1-ylpropylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one

C20H30N8O — CID 134789989

IUPAC6-(azepan-4-yl)-4-(3-imidazol-1-ylpropylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCN1CC(=O)N(C2CCCNCC2)Cc2c(NCCCn3ccnc3)ncnc21
InChIInChI=1S/C20H30N8O/c1-26-13-18(29)28(16-4-2-6-21-8-5-16)12-17-19(24-14-25-20(17)26)23-7-3-10-27-11-9-22-15-27/h9,11,14-16,21H,2-8,10,12-13H2,1H3,(H,23,24,25)
InChIKeyVUZBMTIIJTUZSA-UHFFFAOYSA-N
MW398.52 g/mol
LogP1.10
Rot. Bonds6

About 6-(azepan-4-yl)-4-(3-imidazol-1-ylpropylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one

6-(azepan-4-yl)-4-(3-imidazol-1-ylpropylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (PubChem CID 134789989) has the molecular formula C20H30N8O and a molecular weight of 398.52 g/mol. Its IUPAC name is 6-(azepan-4-yl)-4-(3-imidazol-1-ylpropylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.

Molecular Properties

Compound Name6-(azepan-4-yl)-4-(3-imidazol-1-ylpropylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
PubChem CID134789989
Molecular FormulaC20H30N8O
Molecular Weight398.52 g/mol
Exact Mass398.25
IUPAC Name6-(azepan-4-yl)-4-(3-imidazol-1-ylpropylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCN1CC(=O)N(C2CCCNCC2)Cc2c(NCCCn3ccnc3)ncnc21
InChIInChI=1S/C20H30N8O/c1-26-13-18(29)28(16-4-2-6-21-8-5-16)12-17-19(24-14-25-20(17)26)23-7-3-10-27-11-9-22-15-27/h9,11,14-16,21H,2-8,10,12-13H2,1H3,(H,23,24,25)
InChIKeyVUZBMTIIJTUZSA-UHFFFAOYSA-N
XLogP1.10
TPSA91.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.52
LogP ≤ 51.10
H-Bond Donors ≤ 52
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 6-(azepan-4-yl)-4-(3-imidazol-1-ylpropylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The IUPAC name of 6-(azepan-4-yl)-4-(3-imidazol-1-ylpropylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (CID 134789989) is 6-(azepan-4-yl)-4-(3-imidazol-1-ylpropylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.
What is the SMILES notation for 6-(azepan-4-yl)-4-(3-imidazol-1-ylpropylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The canonical SMILES for 6-(azepan-4-yl)-4-(3-imidazol-1-ylpropylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is CN1CC(=O)N(C2CCCNCC2)Cc2c(NCCCn3ccnc3)ncnc21.
What is the InChIKey of 6-(azepan-4-yl)-4-(3-imidazol-1-ylpropylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The InChIKey is VUZBMTIIJTUZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N8O/c1-26-13-18(29)28(16-4-2-6-21-8-5-16)12-17-19(24-14-25-20(17)26)23-7-3-10-27-11-9-22-15-27/h9,11,14-16,21H,2-8,10,12-13H2,1H3,(H,23,24,25).
What are the key properties of 6-(azepan-4-yl)-4-(3-imidazol-1-ylpropylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
6-(azepan-4-yl)-4-(3-imidazol-1-ylpropylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one has a molecular weight of 398.52 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-4-yl)-4-(3-imidazol-1-ylpropylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is sourced from PubChem (CID 134789989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).