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

C21H28N8O3 — CID 146419959

IUPAC6-[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
SMILESCCNc1ncc2c(n1)N(C)CCN(c1cccc(N/C=C(\N)C(N=O)OCC)c1)C2=O
InChIInChI=1S/C21H28N8O3/c1-4-23-21-25-12-16-18(26-21)28(3)9-10-29(20(16)30)15-8-6-7-14(11-15)24-13-17(22)19(27-31)32-5-2/h6-8,11-13,19,24H,4-5,9-10,22H2,1-3H3,(H,23,25,26)/b17-13-
InChIKeyXJCUJZGWWVAIJC-LGMDPLHJSA-N
MW440.51 g/mol
LogP2.35
Rot. Bonds9

About 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

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 (PubChem CID 146419959) has the molecular formula C21H28N8O3 and a molecular weight of 440.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID146419959
Molecular FormulaC21H28N8O3
Molecular Weight440.51 g/mol
Exact Mass440.23
IUPAC Name6-[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
SMILESCCNc1ncc2c(n1)N(C)CCN(c1cccc(N/C=C(\N)C(N=O)OCC)c1)C2=O
InChIInChI=1S/C21H28N8O3/c1-4-23-21-25-12-16-18(26-21)28(3)9-10-29(20(16)30)15-8-6-7-14(11-15)24-13-17(22)19(27-31)32-5-2/h6-8,11-13,19,24H,4-5,9-10,22H2,1-3H3,(H,23,25,26)/b17-13-
InChIKeyXJCUJZGWWVAIJC-LGMDPLHJSA-N
XLogP2.35
TPSA138.07 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

2-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenyl]ethyl carbamate
CID 138608034
3-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenoxy]propyl carbamate
CID 138607965
3-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenyl]propyl carbamate
CID 138608019
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
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
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-[(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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCNc1ncc2c(n1)N(C)CCN(c1cccc(N/C=C(\N)C(N=O)OCC)c1)C2=O.
What is the InChIKey of 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?
The InChIKey is XJCUJZGWWVAIJC-LGMDPLHJSA-N. The full InChI is InChI=1S/C21H28N8O3/c1-4-23-21-25-12-16-18(26-21)28(3)9-10-29(20(16)30)15-8-6-7-14(11-15)24-13-17(22)19(27-31)32-5-2/h6-8,11-13,19,24H,4-5,9-10,22H2,1-3H3,(H,23,25,26)/b17-13-.
What are the key properties of 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?
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 has a molecular weight of 440.51 g/mol, XLogP of 2.35, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146419959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).