3-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenoxy]propyl carbamate

C20H26N6O4 — CID 138607965

IUPAC3-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenoxy]propyl carbamate
SMILESCCNc1ncc2c(n1)N(C)CCN(c1cccc(OCCCOC(N)=O)c1)C2=O
InChIInChI=1S/C20H26N6O4/c1-3-22-20-23-13-16-17(24-20)25(2)8-9-26(18(16)27)14-6-4-7-15(12-14)29-10-5-11-30-19(21)28/h4,6-7,12-13H,3,5,8-11H2,1-2H3,(H2,21,28)(H,22,23,24)
InChIKeyDOQMZRXGNHWLAT-UHFFFAOYSA-N
MW414.47 g/mol
LogP1.87
Rot. Bonds8

About 3-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenoxy]propyl carbamate

3-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenoxy]propyl carbamate (PubChem CID 138607965) has the molecular formula C20H26N6O4 and a molecular weight of 414.47 g/mol. Its IUPAC name is 3-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenoxy]propyl carbamate.

Molecular Properties

Compound Name3-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenoxy]propyl carbamate
PubChem CID138607965
Molecular FormulaC20H26N6O4
Molecular Weight414.47 g/mol
Exact Mass414.20
IUPAC Name3-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenoxy]propyl carbamate
SMILESCCNc1ncc2c(n1)N(C)CCN(c1cccc(OCCCOC(N)=O)c1)C2=O
InChIInChI=1S/C20H26N6O4/c1-3-22-20-23-13-16-17(24-20)25(2)8-9-26(18(16)27)14-6-4-7-15(12-14)29-10-5-11-30-19(21)28/h4,6-7,12-13H,3,5,8-11H2,1-2H3,(H2,21,28)(H,22,23,24)
InChIKeyDOQMZRXGNHWLAT-UHFFFAOYSA-N
XLogP1.87
TPSA122.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenoxy]propyl carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenyl]propyl carbamate
CID 138608019
2-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenyl]ethyl carbamate
CID 138608034
6-[3-[[(Z)-2-amino-3-ethoxy-3-nitrosoprop-1-enyl]amino]phenyl]-2-(ethylamino)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
CID 146419959
2-(ethylamino)-9-methyl-6-[3-[3-(methylamino)propoxymethyl]phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;thiophene
CID 145396015
2-(ethylamino)-9-methyl-6-[3-[(1S)-3-(methylamino)-1-thiophen-3-ylpropoxy]phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;sulfane
CID 158023036
6-[3-[3-[tert-butyl(methyl)amino]-1-pyridin-2-ylpropoxy]phenyl]-2-(ethylamino)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
CID 146420063
6-[3-[amino-[(Z)-2-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-1-enyl]amino]phenyl]-2-(ethylamino)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
CID 145396090
tert-butyl N-[6-[3-[2-[cyclopropanecarbonyl(methyl)amino]ethoxy]phenyl]-2-(ethylamino)-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-9-yl]-N-[3-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenyl]propyl]carbamate;2,2-dimethylpropane;ethane
CID 145396121
2-(ethylamino)-6-[3-[3-[2-fluoroethyl(methyl)amino]-1-thiophen-2-ylpropoxy]phenyl]-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
CID 145395991
[3-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenoxy]-4-phenylbutyl] carbamate
CID 138607951
6-[3-[amino-[(E)-3-[4-(3-hydroxyphenyl)piperidin-1-yl]-2-methylprop-1-enyl]amino]phenyl]-2-(ethylamino)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
CID 145395924
(5Z)-N-ethyl-9-methyl-6-(3-methylphenyl)-5-propylidene-7,8-dihydropyrimido[4,5-e][1,4]diazepin-2-amine
CID 146419870

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenoxy]propyl carbamate?
The IUPAC name of 3-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenoxy]propyl carbamate (CID 138607965) is 3-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenoxy]propyl carbamate.
What is the SMILES notation for 3-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenoxy]propyl carbamate?
The canonical SMILES for 3-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenoxy]propyl carbamate is CCNc1ncc2c(n1)N(C)CCN(c1cccc(OCCCOC(N)=O)c1)C2=O.
What is the InChIKey of 3-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenoxy]propyl carbamate?
The InChIKey is DOQMZRXGNHWLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O4/c1-3-22-20-23-13-16-17(24-20)25(2)8-9-26(18(16)27)14-6-4-7-15(12-14)29-10-5-11-30-19(21)28/h4,6-7,12-13H,3,5,8-11H2,1-2H3,(H2,21,28)(H,22,23,24).
What are the key properties of 3-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenoxy]propyl carbamate?
3-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenoxy]propyl carbamate has a molecular weight of 414.47 g/mol, XLogP of 1.87, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenoxy]propyl carbamate is sourced from PubChem (CID 138607965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).