(5Z)-N-ethyl-9-methyl-6-(3-methylphenyl)-5-propylidene-7,8-dihydropyrimido[4,5-e][1,4]diazepin-2-amine

C20H27N5 — CID 146419870

IUPAC(5Z)-N-ethyl-9-methyl-6-(3-methylphenyl)-5-propylidene-7,8-dihydropyrimido[4,5-e][1,4]diazepin-2-amine
SMILESCC/C=C1/c2cnc(NCC)nc2N(C)CCN1c1cccc(C)c1
InChIInChI=1S/C20H27N5/c1-5-8-18-17-14-22-20(21-6-2)23-19(17)24(4)11-12-25(18)16-10-7-9-15(3)13-16/h7-10,13-14H,5-6,11-12H2,1-4H3,(H,21,22,23)/b18-8-
InChIKeyFJNQLXXATLZDNL-LSCVHKIXSA-N
MW337.47 g/mol
LogP3.92
Rot. Bonds4

About (5Z)-N-ethyl-9-methyl-6-(3-methylphenyl)-5-propylidene-7,8-dihydropyrimido[4,5-e][1,4]diazepin-2-amine

(5Z)-N-ethyl-9-methyl-6-(3-methylphenyl)-5-propylidene-7,8-dihydropyrimido[4,5-e][1,4]diazepin-2-amine (PubChem CID 146419870) has the molecular formula C20H27N5 and a molecular weight of 337.47 g/mol. Its IUPAC name is (5Z)-N-ethyl-9-methyl-6-(3-methylphenyl)-5-propylidene-7,8-dihydropyrimido[4,5-e][1,4]diazepin-2-amine.

Molecular Properties

Compound Name(5Z)-N-ethyl-9-methyl-6-(3-methylphenyl)-5-propylidene-7,8-dihydropyrimido[4,5-e][1,4]diazepin-2-amine
PubChem CID146419870
Molecular FormulaC20H27N5
Molecular Weight337.47 g/mol
Exact Mass337.23
IUPAC Name(5Z)-N-ethyl-9-methyl-6-(3-methylphenyl)-5-propylidene-7,8-dihydropyrimido[4,5-e][1,4]diazepin-2-amine
SMILESCC/C=C1/c2cnc(NCC)nc2N(C)CCN1c1cccc(C)c1
InChIInChI=1S/C20H27N5/c1-5-8-18-17-14-22-20(21-6-2)23-19(17)24(4)11-12-25(18)16-10-7-9-15(3)13-16/h7-10,13-14H,5-6,11-12H2,1-4H3,(H,21,22,23)/b18-8-
InChIKeyFJNQLXXATLZDNL-LSCVHKIXSA-N
XLogP3.92
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
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-[[(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
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-[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
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
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
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
6-[3-(hydroxymethyl)phenyl]-2,9-dimethyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
CID 146420035

Frequently Asked Questions

What is the IUPAC name of (5Z)-N-ethyl-9-methyl-6-(3-methylphenyl)-5-propylidene-7,8-dihydropyrimido[4,5-e][1,4]diazepin-2-amine?
The IUPAC name of (5Z)-N-ethyl-9-methyl-6-(3-methylphenyl)-5-propylidene-7,8-dihydropyrimido[4,5-e][1,4]diazepin-2-amine (CID 146419870) is (5Z)-N-ethyl-9-methyl-6-(3-methylphenyl)-5-propylidene-7,8-dihydropyrimido[4,5-e][1,4]diazepin-2-amine.
What is the SMILES notation for (5Z)-N-ethyl-9-methyl-6-(3-methylphenyl)-5-propylidene-7,8-dihydropyrimido[4,5-e][1,4]diazepin-2-amine?
The canonical SMILES for (5Z)-N-ethyl-9-methyl-6-(3-methylphenyl)-5-propylidene-7,8-dihydropyrimido[4,5-e][1,4]diazepin-2-amine is CC/C=C1/c2cnc(NCC)nc2N(C)CCN1c1cccc(C)c1.
What is the InChIKey of (5Z)-N-ethyl-9-methyl-6-(3-methylphenyl)-5-propylidene-7,8-dihydropyrimido[4,5-e][1,4]diazepin-2-amine?
The InChIKey is FJNQLXXATLZDNL-LSCVHKIXSA-N. The full InChI is InChI=1S/C20H27N5/c1-5-8-18-17-14-22-20(21-6-2)23-19(17)24(4)11-12-25(18)16-10-7-9-15(3)13-16/h7-10,13-14H,5-6,11-12H2,1-4H3,(H,21,22,23)/b18-8-.
What are the key properties of (5Z)-N-ethyl-9-methyl-6-(3-methylphenyl)-5-propylidene-7,8-dihydropyrimido[4,5-e][1,4]diazepin-2-amine?
(5Z)-N-ethyl-9-methyl-6-(3-methylphenyl)-5-propylidene-7,8-dihydropyrimido[4,5-e][1,4]diazepin-2-amine has a molecular weight of 337.47 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-N-ethyl-9-methyl-6-(3-methylphenyl)-5-propylidene-7,8-dihydropyrimido[4,5-e][1,4]diazepin-2-amine is sourced from PubChem (CID 146419870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).