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

C19H32N6O2 — CID 134788418

IUPAC6-(azepan-4-yl)-4-(3-ethoxypropylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCCOCCCNc1ncnc2c1CN(C1CCCNCC1)C(=O)CN2C
InChIInChI=1S/C19H32N6O2/c1-3-27-11-5-9-21-18-16-12-25(15-6-4-8-20-10-7-15)17(26)13-24(2)19(16)23-14-22-18/h14-15,20H,3-13H2,1-2H3,(H,21,22,23)
InChIKeyUDOVKWDFICCKIT-UHFFFAOYSA-N
MW376.51 g/mol
LogP1.24
Rot. Bonds7

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

6-(azepan-4-yl)-4-(3-ethoxypropylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (PubChem CID 134788418) has the molecular formula C19H32N6O2 and a molecular weight of 376.51 g/mol. Its IUPAC name is 6-(azepan-4-yl)-4-(3-ethoxypropylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.

Molecular Properties

Compound Name6-(azepan-4-yl)-4-(3-ethoxypropylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
PubChem CID134788418
Molecular FormulaC19H32N6O2
Molecular Weight376.51 g/mol
Exact Mass376.26
IUPAC Name6-(azepan-4-yl)-4-(3-ethoxypropylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCCOCCCNc1ncnc2c1CN(C1CCCNCC1)C(=O)CN2C
InChIInChI=1S/C19H32N6O2/c1-3-27-11-5-9-21-18-16-12-25(15-6-4-8-20-10-7-15)17(26)13-24(2)19(16)23-14-22-18/h14-15,20H,3-13H2,1-2H3,(H,21,22,23)
InChIKeyUDOVKWDFICCKIT-UHFFFAOYSA-N
XLogP1.24
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.51
LogP ≤ 51.24
H-Bond Donors ≤ 52
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 6-(azepan-4-yl)-4-(3-ethoxypropylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The IUPAC name of 6-(azepan-4-yl)-4-(3-ethoxypropylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (CID 134788418) is 6-(azepan-4-yl)-4-(3-ethoxypropylamino)-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-ethoxypropylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The canonical SMILES for 6-(azepan-4-yl)-4-(3-ethoxypropylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is CCOCCCNc1ncnc2c1CN(C1CCCNCC1)C(=O)CN2C.
What is the InChIKey of 6-(azepan-4-yl)-4-(3-ethoxypropylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The InChIKey is UDOVKWDFICCKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N6O2/c1-3-27-11-5-9-21-18-16-12-25(15-6-4-8-20-10-7-15)17(26)13-24(2)19(16)23-14-22-18/h14-15,20H,3-13H2,1-2H3,(H,21,22,23).
What are the key properties of 6-(azepan-4-yl)-4-(3-ethoxypropylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
6-(azepan-4-yl)-4-(3-ethoxypropylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one has a molecular weight of 376.51 g/mol, XLogP of 1.24, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-4-yl)-4-(3-ethoxypropylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is sourced from PubChem (CID 134788418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).