2-[3-(4-hydroxybut-1-en-2-ylamino)sulfanylanilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one

C24H26N6O2S — CID 167231121

IUPAC2-[3-(4-hydroxybut-1-en-2-ylamino)sulfanylanilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESC=C(CCO)NSc1cccc(Nc2ncc3c(n2)N(C)c2ccc(C)cc2C(=O)N3C)c1
InChIInChI=1S/C24H26N6O2S/c1-15-8-9-20-19(12-15)23(32)30(4)21-14-25-24(27-22(21)29(20)3)26-17-6-5-7-18(13-17)33-28-16(2)10-11-31/h5-9,12-14,28,31H,2,10-11H2,1,3-4H3,(H,25,26,27)
InChIKeyYXTDGDPHIMXCCS-UHFFFAOYSA-N
MW462.58 g/mol
LogP4.38
Rot. Bonds7

About 2-[3-(4-hydroxybut-1-en-2-ylamino)sulfanylanilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one

2-[3-(4-hydroxybut-1-en-2-ylamino)sulfanylanilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one (PubChem CID 167231121) has the molecular formula C24H26N6O2S and a molecular weight of 462.58 g/mol. Its IUPAC name is 2-[3-(4-hydroxybut-1-en-2-ylamino)sulfanylanilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name2-[3-(4-hydroxybut-1-en-2-ylamino)sulfanylanilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
PubChem CID167231121
Molecular FormulaC24H26N6O2S
Molecular Weight462.58 g/mol
Exact Mass462.18
IUPAC Name2-[3-(4-hydroxybut-1-en-2-ylamino)sulfanylanilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESC=C(CCO)NSc1cccc(Nc2ncc3c(n2)N(C)c2ccc(C)cc2C(=O)N3C)c1
InChIInChI=1S/C24H26N6O2S/c1-15-8-9-20-19(12-15)23(32)30(4)21-14-25-24(27-22(21)29(20)3)26-17-6-5-7-18(13-17)33-28-16(2)10-11-31/h5-9,12-14,28,31H,2,10-11H2,1,3-4H3,(H,25,26,27)
InChIKeyYXTDGDPHIMXCCS-UHFFFAOYSA-N
XLogP4.38
TPSA93.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-aminosulfanylanilino)-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 167231813
acetaldehyde;5,8,11-trimethyl-2-[3-[(1-methylazetidin-3-yl)amino]sulfanylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 145382356
5,8,11-trimethyl-2-(4-methylsulfanylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 145360460
2-amino-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 138522800
4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzamide
CID 129162811
5,11-dimethyl-2-[(2-methylidene-1,3-dihydroindol-5-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 158410845
5,11-dimethyl-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 118684131
5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 57340661
5,11-dimethyl-3-(3-morpholin-4-ylanilino)pyrimido[5,4-b][1,4]benzodiazepin-6-one
CID 86268637
bis(N-(1-acetylpiperidin-3-yl)-3-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide);2-[3-[(3R)-3-hydroxypiperidin-1-yl]sulfonylanilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[3-[(3S)-3-hydroxypiperidin-1-yl]sulfonylanilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[[4-(4-hydroxypiperidin-1-yl)sulfonyl-2-pyridinyl]amino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylanilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,8,11-trimethyl-2-[4-[2-oxo-2-[4-(2-oxobut-3-enyl)phenyl]ethyl]anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 158935777
sodium [4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonyl-propanoylazanide
CID 164942185
3-[(5-methyl-6-oxo-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide
CID 137396986

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-hydroxybut-1-en-2-ylamino)sulfanylanilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The IUPAC name of 2-[3-(4-hydroxybut-1-en-2-ylamino)sulfanylanilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one (CID 167231121) is 2-[3-(4-hydroxybut-1-en-2-ylamino)sulfanylanilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 2-[3-(4-hydroxybut-1-en-2-ylamino)sulfanylanilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 2-[3-(4-hydroxybut-1-en-2-ylamino)sulfanylanilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one is C=C(CCO)NSc1cccc(Nc2ncc3c(n2)N(C)c2ccc(C)cc2C(=O)N3C)c1.
What is the InChIKey of 2-[3-(4-hydroxybut-1-en-2-ylamino)sulfanylanilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The InChIKey is YXTDGDPHIMXCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O2S/c1-15-8-9-20-19(12-15)23(32)30(4)21-14-25-24(27-22(21)29(20)3)26-17-6-5-7-18(13-17)33-28-16(2)10-11-31/h5-9,12-14,28,31H,2,10-11H2,1,3-4H3,(H,25,26,27).
What are the key properties of 2-[3-(4-hydroxybut-1-en-2-ylamino)sulfanylanilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
2-[3-(4-hydroxybut-1-en-2-ylamino)sulfanylanilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one has a molecular weight of 462.58 g/mol, XLogP of 4.38, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-hydroxybut-1-en-2-ylamino)sulfanylanilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 167231121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).