2-amino-9-methyl-6-[3-[[3-(methylamino)-1-phenylpropoxy]methyl]phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;sulfane

C25H32N6O2S — CID 158812739

IUPAC2-amino-9-methyl-6-[3-[[3-(methylamino)-1-phenylpropoxy]methyl]phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;sulfane
SMILESCNCCC(OCc1cccc(N2CCN(C)c3nc(N)ncc3C2=O)c1)c1ccccc1.S
InChIInChI=1S/C25H30N6O2.H2S/c1-27-12-11-22(19-8-4-3-5-9-19)33-17-18-7-6-10-20(15-18)31-14-13-30(2)23-21(24(31)32)16-28-25(26)29-23;/h3-10,15-16,22,27H,11-14,17H2,1-2H3,(H2,26,28,29);1H2
InChIKeyIUWSJXZCWUIYSH-UHFFFAOYSA-N
MW480.64 g/mol
LogP3.14
Rot. Bonds8

About 2-amino-9-methyl-6-[3-[[3-(methylamino)-1-phenylpropoxy]methyl]phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;sulfane

2-amino-9-methyl-6-[3-[[3-(methylamino)-1-phenylpropoxy]methyl]phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;sulfane (PubChem CID 158812739) has the molecular formula C25H32N6O2S and a molecular weight of 480.64 g/mol. Its IUPAC name is 2-amino-9-methyl-6-[3-[[3-(methylamino)-1-phenylpropoxy]methyl]phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;sulfane.

Molecular Properties

Compound Name2-amino-9-methyl-6-[3-[[3-(methylamino)-1-phenylpropoxy]methyl]phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;sulfane
PubChem CID158812739
Molecular FormulaC25H32N6O2S
Molecular Weight480.64 g/mol
Exact Mass480.23
IUPAC Name2-amino-9-methyl-6-[3-[[3-(methylamino)-1-phenylpropoxy]methyl]phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;sulfane
SMILESCNCCC(OCc1cccc(N2CCN(C)c3nc(N)ncc3C2=O)c1)c1ccccc1.S
InChIInChI=1S/C25H30N6O2.H2S/c1-27-12-11-22(19-8-4-3-5-9-19)33-17-18-7-6-10-20(15-18)31-14-13-30(2)23-21(24(31)32)16-28-25(26)29-23;/h3-10,15-16,22,27H,11-14,17H2,1-2H3,(H2,26,28,29);1H2
InChIKeyIUWSJXZCWUIYSH-UHFFFAOYSA-N
XLogP3.14
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.64
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-amino-9-methyl-6-[3-[[3-(methylamino)-1-phenylpropoxy]methyl]phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;sulfane with MolForge

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Related Compounds

tert-butyl N-[(3R)-3-[[3-(2-amino-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]-3-phenylpropyl]-N-methylcarbamate
CID 138633001
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
(3aS)-5-[3-[[(1R)-3-(methylamino)-1-phenylpropoxy]methyl]phenyl]-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a][1,4]benzodiazepin-6-one
CID 142566938
2,9-dimethyl-6-[3-[[(1R)-1-[3-(methylamino)thiophen-2-yl]propoxy]methyl]phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
CID 138607935
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-[[1-(ethylamino)-4-methylpentan-3-yl]oxymethyl]phenyl]-9-methyl-2-methylsulfanyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
CID 146401277
9-methyl-6-[3-(1-thiophen-2-ylpentoxymethyl)phenyl]-2-(trifluoromethyl)-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
CID 161330599
1-methyl-4-[[3-[[3-(methylamino)-1-phenylpropoxy]methyl]phenyl]methyl]-2,3-dihydro-1,4-benzodiazepin-5-one
CID 142566924
6-[3-(hydroxymethyl)phenyl]-2,9-dimethyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
CID 146420035
ethane;methane;1-methyl-7-(methylideneamino)-6-(methyliminomethyl)-4-[3-(1-phenylbutoxymethyl)phenyl]-2,3-dihydro-1,4-diazepin-5-one;N-methyl-1-pyridin-2-ylmethanamine
CID 145396151
3-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenyl]propyl carbamate
CID 138608019
1-methyl-7-(methylideneamino)-6-(methyliminomethyl)-4-[3-(1-phenylbutoxymethyl)phenyl]-2,3-dihydro-1,4-diazepin-5-one
CID 145396152

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-methyl-6-[3-[[3-(methylamino)-1-phenylpropoxy]methyl]phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;sulfane?
The IUPAC name of 2-amino-9-methyl-6-[3-[[3-(methylamino)-1-phenylpropoxy]methyl]phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;sulfane (CID 158812739) is 2-amino-9-methyl-6-[3-[[3-(methylamino)-1-phenylpropoxy]methyl]phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;sulfane.
What is the SMILES notation for 2-amino-9-methyl-6-[3-[[3-(methylamino)-1-phenylpropoxy]methyl]phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;sulfane?
The canonical SMILES for 2-amino-9-methyl-6-[3-[[3-(methylamino)-1-phenylpropoxy]methyl]phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;sulfane is CNCCC(OCc1cccc(N2CCN(C)c3nc(N)ncc3C2=O)c1)c1ccccc1.S.
What is the InChIKey of 2-amino-9-methyl-6-[3-[[3-(methylamino)-1-phenylpropoxy]methyl]phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;sulfane?
The InChIKey is IUWSJXZCWUIYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O2.H2S/c1-27-12-11-22(19-8-4-3-5-9-19)33-17-18-7-6-10-20(15-18)31-14-13-30(2)23-21(24(31)32)16-28-25(26)29-23;/h3-10,15-16,22,27H,11-14,17H2,1-2H3,(H2,26,28,29);1H2.
What are the key properties of 2-amino-9-methyl-6-[3-[[3-(methylamino)-1-phenylpropoxy]methyl]phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;sulfane?
2-amino-9-methyl-6-[3-[[3-(methylamino)-1-phenylpropoxy]methyl]phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;sulfane has a molecular weight of 480.64 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-methyl-6-[3-[[3-(methylamino)-1-phenylpropoxy]methyl]phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;sulfane is sourced from PubChem (CID 158812739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).