propan-2-yl 2-[[2-(4-aminosulfanylanilino)pyrimidin-4-yl]amino]benzoate

C20H21N5O2S — CID 166726033

IUPACpropan-2-yl 2-[[2-(4-aminosulfanylanilino)pyrimidin-4-yl]amino]benzoate
SMILESCC(C)OC(=O)c1ccccc1Nc1ccnc(Nc2ccc(SN)cc2)n1
InChIInChI=1S/C20H21N5O2S/c1-13(2)27-19(26)16-5-3-4-6-17(16)24-18-11-12-22-20(25-18)23-14-7-9-15(28-21)10-8-14/h3-13H,21H2,1-2H3,(H2,22,23,24,25)
InChIKeyZGXJYDLYSGMDTK-UHFFFAOYSA-N
MW395.49 g/mol
LogP4.49
Rot. Bonds7

About propan-2-yl 2-[[2-(4-aminosulfanylanilino)pyrimidin-4-yl]amino]benzoate

propan-2-yl 2-[[2-(4-aminosulfanylanilino)pyrimidin-4-yl]amino]benzoate (PubChem CID 166726033) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is propan-2-yl 2-[[2-(4-aminosulfanylanilino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 2-[[2-(4-aminosulfanylanilino)pyrimidin-4-yl]amino]benzoate
PubChem CID166726033
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC Namepropan-2-yl 2-[[2-(4-aminosulfanylanilino)pyrimidin-4-yl]amino]benzoate
SMILESCC(C)OC(=O)c1ccccc1Nc1ccnc(Nc2ccc(SN)cc2)n1
InChIInChI=1S/C20H21N5O2S/c1-13(2)27-19(26)16-5-3-4-6-17(16)24-18-11-12-22-20(25-18)23-14-7-9-15(28-21)10-8-14/h3-13H,21H2,1-2H3,(H2,22,23,24,25)
InChIKeyZGXJYDLYSGMDTK-UHFFFAOYSA-N
XLogP4.49
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 54.49
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

methyl 2-[[2-(4-acetylanilino)pyrimidin-4-yl]amino]benzoate
CID 112905697
methyl 2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 112903541
methyl 2-[[4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]amino]benzoate
CID 112905194
methyl 2-[[4-(4-methoxycarbonylanilino)pyrimidin-2-yl]amino]benzoate
CID 112905874
4-[[2-(2-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193856
methyl 4-[[4-(2-propan-2-yloxyanilino)pyrimidin-2-yl]amino]benzoate
CID 112905116
ethyl 2-[[2-(3,4-dimethylanilino)pyrimidin-4-yl]amino]benzoate
CID 112902600
methyl 2-[[4-(4-chloroanilino)pyrimidin-2-yl]amino]benzoate
CID 112903774
1-[4-[[4-(2-propan-2-yloxyanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112905111
ethyl 2-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzoate
CID 112903532
propan-2-yl 2-(4-methoxyanilino)benzoate
CID 54153670
methyl 4-[[4-(2-methoxyanilino)pyrimidin-2-yl]amino]benzoate
CID 112904543

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[2-(4-aminosulfanylanilino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of propan-2-yl 2-[[2-(4-aminosulfanylanilino)pyrimidin-4-yl]amino]benzoate (CID 166726033) is propan-2-yl 2-[[2-(4-aminosulfanylanilino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for propan-2-yl 2-[[2-(4-aminosulfanylanilino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for propan-2-yl 2-[[2-(4-aminosulfanylanilino)pyrimidin-4-yl]amino]benzoate is CC(C)OC(=O)c1ccccc1Nc1ccnc(Nc2ccc(SN)cc2)n1.
What is the InChIKey of propan-2-yl 2-[[2-(4-aminosulfanylanilino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is ZGXJYDLYSGMDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2S/c1-13(2)27-19(26)16-5-3-4-6-17(16)24-18-11-12-22-20(25-18)23-14-7-9-15(28-21)10-8-14/h3-13H,21H2,1-2H3,(H2,22,23,24,25).
What are the key properties of propan-2-yl 2-[[2-(4-aminosulfanylanilino)pyrimidin-4-yl]amino]benzoate?
propan-2-yl 2-[[2-(4-aminosulfanylanilino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 395.49 g/mol, XLogP of 4.49, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[2-(4-aminosulfanylanilino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 166726033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).