ethyl 4-methyl-2-[[4-(methylamino)-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate

C19H23N7O4S2 — CID 10205894

IUPACethyl 4-methyl-2-[[4-(methylamino)-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(NC)cc(NCc3ccc(S(N)(=O)=O)cc3)n2)nc1C
InChIInChI=1S/C19H23N7O4S2/c1-4-30-17(27)16-11(2)23-19(31-16)26-18-24-14(21-3)9-15(25-18)22-10-12-5-7-13(8-6-12)32(20,28)29/h5-9H,4,10H2,1-3H3,(H2,20,28,29)(H3,21,22,23,24,25,26)
InChIKeyVMALAVRJTWYJIQ-UHFFFAOYSA-N
MW477.57 g/mol
LogP2.46
Rot. Bonds9

About ethyl 4-methyl-2-[[4-(methylamino)-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate

ethyl 4-methyl-2-[[4-(methylamino)-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 10205894) has the molecular formula C19H23N7O4S2 and a molecular weight of 477.57 g/mol. Its IUPAC name is ethyl 4-methyl-2-[[4-(methylamino)-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[[4-(methylamino)-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
PubChem CID10205894
Molecular FormulaC19H23N7O4S2
Molecular Weight477.57 g/mol
Exact Mass477.13
IUPAC Nameethyl 4-methyl-2-[[4-(methylamino)-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(NC)cc(NCc3ccc(S(N)(=O)=O)cc3)n2)nc1C
InChIInChI=1S/C19H23N7O4S2/c1-4-30-17(27)16-11(2)23-19(31-16)26-18-24-14(21-3)9-15(25-18)22-10-12-5-7-13(8-6-12)32(20,28)29/h5-9H,4,10H2,1-3H3,(H2,20,28,29)(H3,21,22,23,24,25,26)
InChIKeyVMALAVRJTWYJIQ-UHFFFAOYSA-N
XLogP2.46
TPSA161.22 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.57
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze ethyl 4-methyl-2-[[4-(methylamino)-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

Ethyl 2-[[9-ethyl-6-[(4-sulfamoylphenyl)methylamino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 6918771
Ethyl 4-methyl-2-(4-(piperazin-1-yl)-6-(4-sulfamoylbenzylamino)pyrimidin-2-ylamino)thiazole-5-carboxylate
CID 9807085
ethyl 2-(7-ethyl-6-(4-sulfamoylbenzylamino)-7H-purin-2-ylamino)-4-methylthiazole-5-carboxylate
CID 10142576
Ethyl 2-[[7-ethyl-6-[(4-methylsulfonylphenyl)methylamino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 10186098
2-[9-(4-Methanesulfonyl-benzyl)-6-methylamino-9H-purin-2-ylamino]-4-methyl-thiazole-5-carboxylic acid ethyl ester
CID 10228849
Ethyl 4-methyl-2-[[4-(methylamino)-7-[(4-methylsulfonylphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
CID 10458731
2-[[[4-(Diethylsulfamoyl)phenyl]-oxomethyl]amino]-4-methyl-5-thiazolecarboxylic acid ethyl ester
CID 1548434
Ethyl 2-[[4-(dimethylsulfamoyl)benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 2565451
Ethyl 4-phenyl-2-(4-(piperidin-1-ylsulfonyl)benzamido)thiazole-5-carboxylate
CID 3321091
Ethyl 4-methyl-2-([4-[(4-sulfamoylbenzyl)amino]pyrimidin-2-yl]amino)-1,3-thiazole-5-carboxylate
CID 44572237
ethyl 2-(4-(N,N-dipropylsulfamoyl)benzamido)-4-phenylthiazole-5-carboxylate
CID 3872651
Ethyl 4-methyl-2-[[7-[(4-methylsulfonylphenyl)methyl]-4-piperazin-1-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
CID 44391340

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[[4-(methylamino)-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[[4-(methylamino)-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate (CID 10205894) is ethyl 4-methyl-2-[[4-(methylamino)-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[[4-(methylamino)-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[[4-(methylamino)-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2nc(NC)cc(NCc3ccc(S(N)(=O)=O)cc3)n2)nc1C.
What is the InChIKey of ethyl 4-methyl-2-[[4-(methylamino)-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is VMALAVRJTWYJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O4S2/c1-4-30-17(27)16-11(2)23-19(31-16)26-18-24-14(21-3)9-15(25-18)22-10-12-5-7-13(8-6-12)32(20,28)29/h5-9H,4,10H2,1-3H3,(H2,20,28,29)(H3,21,22,23,24,25,26).
What are the key properties of ethyl 4-methyl-2-[[4-(methylamino)-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-[[4-(methylamino)-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 477.57 g/mol, XLogP of 2.46, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[[4-(methylamino)-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 10205894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).