2-N-(2-benzyl-4,4-dioxo-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrol-7-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine

C23H22F3N5O2S — CID 178006924

IUPAC2-N-(2-benzyl-4,4-dioxo-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrol-7-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2ccc3c(c2)C2CN(Cc4ccccc4)CC2S3(=O)=O)ncc1C(F)(F)F
InChIInChI=1S/C23H22F3N5O2S/c1-27-21-18(23(24,25)26)10-28-22(30-21)29-15-7-8-19-16(9-15)17-12-31(13-20(17)34(19,32)33)11-14-5-3-2-4-6-14/h2-10,17,20H,11-13H2,1H3,(H2,27,28,29,30)
InChIKeyKSKXSMPELMPRRI-UHFFFAOYSA-N
MW489.52 g/mol
LogP4.04
Rot. Bonds5

About 2-N-(2-benzyl-4,4-dioxo-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrol-7-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine

2-N-(2-benzyl-4,4-dioxo-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrol-7-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 178006924) has the molecular formula C23H22F3N5O2S and a molecular weight of 489.52 g/mol. Its IUPAC name is 2-N-(2-benzyl-4,4-dioxo-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrol-7-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2-benzyl-4,4-dioxo-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrol-7-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID178006924
Molecular FormulaC23H22F3N5O2S
Molecular Weight489.52 g/mol
Exact Mass489.14
IUPAC Name2-N-(2-benzyl-4,4-dioxo-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrol-7-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2ccc3c(c2)C2CN(Cc4ccccc4)CC2S3(=O)=O)ncc1C(F)(F)F
InChIInChI=1S/C23H22F3N5O2S/c1-27-21-18(23(24,25)26)10-28-22(30-21)29-15-7-8-19-16(9-15)17-12-31(13-20(17)34(19,32)33)11-14-5-3-2-4-6-14/h2-10,17,20H,11-13H2,1H3,(H2,27,28,29,30)
InChIKeyKSKXSMPELMPRRI-UHFFFAOYSA-N
XLogP4.04
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.52
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-N-(2-benzyl-4,4-dioxo-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrol-7-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine with MolForge

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Related Compounds

N-methyl-N-[5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]hydroxylamine
CID 178006885
2-N-(1,1-dioxo-1-benzothiophen-5-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 178006847
7-pyridin-3-yl-2-(pyridin-3-ylmethyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid)
CID 171696620
(1R,8S)-4-[[4-(propylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylic acid
CID 142779628
[4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 143387728
2-[(4-fluorophenyl)methyl]-7-(6-fluoro-3-pyridinyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;2,2,2-trifluoroacetic acid
CID 171692425
1-[(1S,8R)-4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]-2-methoxyethanone
CID 24965667
1-[4-[[4-(2-methoxyethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]ethanone
CID 24965668
dimethylamino-[2-[[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanol
CID 123570392
4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 174917876
methyl 5-[[4-(benzylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-bromobenzoate
CID 155463519
(1R,8S)-4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylic acid
CID 142779638

Frequently Asked Questions

What is the IUPAC name of 2-N-(2-benzyl-4,4-dioxo-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrol-7-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(2-benzyl-4,4-dioxo-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrol-7-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 178006924) is 2-N-(2-benzyl-4,4-dioxo-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrol-7-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(2-benzyl-4,4-dioxo-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrol-7-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(2-benzyl-4,4-dioxo-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrol-7-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine is CNc1nc(Nc2ccc3c(c2)C2CN(Cc4ccccc4)CC2S3(=O)=O)ncc1C(F)(F)F.
What is the InChIKey of 2-N-(2-benzyl-4,4-dioxo-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrol-7-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is KSKXSMPELMPRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O2S/c1-27-21-18(23(24,25)26)10-28-22(30-21)29-15-7-8-19-16(9-15)17-12-31(13-20(17)34(19,32)33)11-14-5-3-2-4-6-14/h2-10,17,20H,11-13H2,1H3,(H2,27,28,29,30).
What are the key properties of 2-N-(2-benzyl-4,4-dioxo-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrol-7-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
2-N-(2-benzyl-4,4-dioxo-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrol-7-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 489.52 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-benzyl-4,4-dioxo-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrol-7-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 178006924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).