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

C19H24N6O3 — CID 138608034

IUPAC2-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenyl]ethyl carbamate
SMILESCCNc1ncc2c(n1)N(C)CCN(c1cccc(CCOC(N)=O)c1)C2=O
InChIInChI=1S/C19H24N6O3/c1-3-21-19-22-12-15-16(23-19)24(2)8-9-25(17(15)26)14-6-4-5-13(11-14)7-10-28-18(20)27/h4-6,11-12H,3,7-10H2,1-2H3,(H2,20,27)(H,21,22,23)
InChIKeyZBTRLOKAPCMASR-UHFFFAOYSA-N
MW384.44 g/mol
LogP1.64
Rot. Bonds6

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

2-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenyl]ethyl carbamate (PubChem CID 138608034) has the molecular formula C19H24N6O3 and a molecular weight of 384.44 g/mol. Its IUPAC name is 2-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenyl]ethyl carbamate.

Molecular Properties

Compound Name2-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenyl]ethyl carbamate
PubChem CID138608034
Molecular FormulaC19H24N6O3
Molecular Weight384.44 g/mol
Exact Mass384.19
IUPAC Name2-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenyl]ethyl carbamate
SMILESCCNc1ncc2c(n1)N(C)CCN(c1cccc(CCOC(N)=O)c1)C2=O
InChIInChI=1S/C19H24N6O3/c1-3-21-19-22-12-15-16(23-19)24(2)8-9-25(17(15)26)14-6-4-5-13(11-14)7-10-28-18(20)27/h4-6,11-12H,3,7-10H2,1-2H3,(H2,20,27)(H,21,22,23)
InChIKeyZBTRLOKAPCMASR-UHFFFAOYSA-N
XLogP1.64
TPSA113.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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
3-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenoxy]propyl carbamate
CID 138607965
2-[2-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenyl]ethyl]-4-methylbenzenesulfonic acid
CID 146401251
2-(ethylamino)-9-methyl-6-[3-[3-(methylamino)propoxymethyl]phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;thiophene
CID 145396015
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
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
benzene;6-[3-[3-(dimethylamino)propoxymethyl]phenyl]-2-(ethylamino)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;2,2-dimethylpropane;pentanal
CID 145395903
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
6-[3-(hydroxymethyl)phenyl]-2,9-dimethyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
CID 146420035
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
[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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenyl]ethyl carbamate?
The IUPAC name of 2-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenyl]ethyl carbamate (CID 138608034) is 2-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenyl]ethyl carbamate.
What is the SMILES notation for 2-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenyl]ethyl carbamate?
The canonical SMILES for 2-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenyl]ethyl carbamate is CCNc1ncc2c(n1)N(C)CCN(c1cccc(CCOC(N)=O)c1)C2=O.
What is the InChIKey of 2-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenyl]ethyl carbamate?
The InChIKey is ZBTRLOKAPCMASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O3/c1-3-21-19-22-12-15-16(23-19)24(2)8-9-25(17(15)26)14-6-4-5-13(11-14)7-10-28-18(20)27/h4-6,11-12H,3,7-10H2,1-2H3,(H2,20,27)(H,21,22,23).
What are the key properties of 2-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenyl]ethyl carbamate?
2-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenyl]ethyl carbamate has a molecular weight of 384.44 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenyl]ethyl carbamate is sourced from PubChem (CID 138608034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).