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

C18H20N6O4S2 — CID 44572237

IUPACethyl 4-methyl-2-[[4-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nccc(NCc3ccc(S(N)(=O)=O)cc3)n2)nc1C
InChIInChI=1S/C18H20N6O4S2/c1-3-28-16(25)15-11(2)22-18(29-15)24-17-20-9-8-14(23-17)21-10-12-4-6-13(7-5-12)30(19,26)27/h4-9H,3,10H2,1-2H3,(H2,19,26,27)(H2,20,21,22,23,24)
InChIKeyFRQXJRYOEOHNKP-UHFFFAOYSA-N
MW448.53 g/mol
LogP2.42
Rot. Bonds8

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

ethyl 4-methyl-2-[[4-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 44572237) has the molecular formula C18H20N6O4S2 and a molecular weight of 448.53 g/mol. Its IUPAC name is ethyl 4-methyl-2-[[4-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[[4-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
PubChem CID44572237
Molecular FormulaC18H20N6O4S2
Molecular Weight448.53 g/mol
Exact Mass448.10
IUPAC Nameethyl 4-methyl-2-[[4-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nccc(NCc3ccc(S(N)(=O)=O)cc3)n2)nc1C
InChIInChI=1S/C18H20N6O4S2/c1-3-28-16(25)15-11(2)22-18(29-15)24-17-20-9-8-14(23-17)21-10-12-4-6-13(7-5-12)30(19,26)27/h4-9H,3,10H2,1-2H3,(H2,19,26,27)(H2,20,21,22,23,24)
InChIKeyFRQXJRYOEOHNKP-UHFFFAOYSA-N
XLogP2.42
TPSA149.19 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[[4-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[[4-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate (CID 44572237) is ethyl 4-methyl-2-[[4-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[[4-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[[4-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2nccc(NCc3ccc(S(N)(=O)=O)cc3)n2)nc1C.
What is the InChIKey of ethyl 4-methyl-2-[[4-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is FRQXJRYOEOHNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O4S2/c1-3-28-16(25)15-11(2)22-18(29-15)24-17-20-9-8-14(23-17)21-10-12-4-6-13(7-5-12)30(19,26)27/h4-9H,3,10H2,1-2H3,(H2,19,26,27)(H2,20,21,22,23,24).
What are the key properties of ethyl 4-methyl-2-[[4-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-[[4-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 448.53 g/mol, XLogP of 2.42, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[[4-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 44572237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).