2-(dimethylamino)-9-methyl-6-[3-(4-methyl-1-thiophen-2-ylhexoxy)phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;ethane

C29H41N5O2S — CID 145395801

IUPAC2-(dimethylamino)-9-methyl-6-[3-(4-methyl-1-thiophen-2-ylhexoxy)phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;ethane
SMILESCC.CCC(C)CCC(Oc1cccc(N2CCN(C)c3nc(N(C)C)ncc3C2=O)c1)c1cccs1
InChIInChI=1S/C27H35N5O2S.C2H6/c1-6-19(2)12-13-23(24-11-8-16-35-24)34-21-10-7-9-20(17-21)32-15-14-31(5)25-22(26(32)33)18-28-27(29-25)30(3)4;1-2/h7-11,16-19,23H,6,12-15H2,1-5H3;1-2H3
InChIKeyJTHPKJSMPHQKTK-UHFFFAOYSA-N
MW523.75 g/mol
LogP6.67
Rot. Bonds9

About 2-(dimethylamino)-9-methyl-6-[3-(4-methyl-1-thiophen-2-ylhexoxy)phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;ethane

2-(dimethylamino)-9-methyl-6-[3-(4-methyl-1-thiophen-2-ylhexoxy)phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;ethane (PubChem CID 145395801) has the molecular formula C29H41N5O2S and a molecular weight of 523.75 g/mol. Its IUPAC name is 2-(dimethylamino)-9-methyl-6-[3-(4-methyl-1-thiophen-2-ylhexoxy)phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;ethane.

Molecular Properties

Compound Name2-(dimethylamino)-9-methyl-6-[3-(4-methyl-1-thiophen-2-ylhexoxy)phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;ethane
PubChem CID145395801
Molecular FormulaC29H41N5O2S
Molecular Weight523.75 g/mol
Exact Mass523.30
IUPAC Name2-(dimethylamino)-9-methyl-6-[3-(4-methyl-1-thiophen-2-ylhexoxy)phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;ethane
SMILESCC.CCC(C)CCC(Oc1cccc(N2CCN(C)c3nc(N(C)C)ncc3C2=O)c1)c1cccs1
InChIInChI=1S/C27H35N5O2S.C2H6/c1-6-19(2)12-13-23(24-11-8-16-35-24)34-21-10-7-9-20(17-21)32-15-14-31(5)25-22(26(32)33)18-28-27(29-25)30(3)4;1-2/h7-11,16-19,23H,6,12-15H2,1-5H3;1-2H3
InChIKeyJTHPKJSMPHQKTK-UHFFFAOYSA-N
XLogP6.67
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.75
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
2,2-dimethylpropyl-[3-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenoxy]-3-thiophen-2-ylpropyl]carbamic acid
CID 146401282
1,8-dimethyl-4-[3-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one
CID 142566951
2-(trimethyl-λ4-sulfanyl)ethyl N-[3-[3-(1,8-dimethyl-5-oxo-2,3-dihydropyrido[4,3-e][1,4]diazepin-4-yl)phenoxy]-3-thiophen-2-ylpropyl]-N-methylcarbamate
CID 138633026
1-methyl-4-[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[4,3-e][1,4]diazepin-5-one;sulfane
CID 158366843
9-methyl-6-[3-(1-thiophen-2-ylpentoxymethyl)phenyl]-2-(trifluoromethyl)-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
CID 161330599
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
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
tert-butyl N-methyl-N-[(3R)-3-[[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]-3-thiophen-2-ylpropyl]carbamate
CID 138633066
2,2-dimethylpropane;N-methyl-N-[2-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenoxy]-2-phenylethyl]pentanamide
CID 145396109
tert-butyl-[2-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenoxy]-2-phenylethyl]carbamic acid
CID 146401227
2-[ethyl(methyl)amino]-9-methyl-6-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
CID 162655793

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-9-methyl-6-[3-(4-methyl-1-thiophen-2-ylhexoxy)phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;ethane?
The IUPAC name of 2-(dimethylamino)-9-methyl-6-[3-(4-methyl-1-thiophen-2-ylhexoxy)phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;ethane (CID 145395801) is 2-(dimethylamino)-9-methyl-6-[3-(4-methyl-1-thiophen-2-ylhexoxy)phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;ethane.
What is the SMILES notation for 2-(dimethylamino)-9-methyl-6-[3-(4-methyl-1-thiophen-2-ylhexoxy)phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;ethane?
The canonical SMILES for 2-(dimethylamino)-9-methyl-6-[3-(4-methyl-1-thiophen-2-ylhexoxy)phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;ethane is CC.CCC(C)CCC(Oc1cccc(N2CCN(C)c3nc(N(C)C)ncc3C2=O)c1)c1cccs1.
What is the InChIKey of 2-(dimethylamino)-9-methyl-6-[3-(4-methyl-1-thiophen-2-ylhexoxy)phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;ethane?
The InChIKey is JTHPKJSMPHQKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O2S.C2H6/c1-6-19(2)12-13-23(24-11-8-16-35-24)34-21-10-7-9-20(17-21)32-15-14-31(5)25-22(26(32)33)18-28-27(29-25)30(3)4;1-2/h7-11,16-19,23H,6,12-15H2,1-5H3;1-2H3.
What are the key properties of 2-(dimethylamino)-9-methyl-6-[3-(4-methyl-1-thiophen-2-ylhexoxy)phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;ethane?
2-(dimethylamino)-9-methyl-6-[3-(4-methyl-1-thiophen-2-ylhexoxy)phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;ethane has a molecular weight of 523.75 g/mol, XLogP of 6.67, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-9-methyl-6-[3-(4-methyl-1-thiophen-2-ylhexoxy)phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;ethane is sourced from PubChem (CID 145395801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).