4-methyl-2-[[4-(1,3-oxazol-5-yl)-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylic acid

C19H17N7O5S2 — CID 135378560

IUPAC4-methyl-2-[[4-(1,3-oxazol-5-yl)-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(Nc2nc(NCc3ccc(S(N)(=O)=O)cc3)cc(-c3cnco3)n2)sc1C(=O)O
InChIInChI=1S/C19H17N7O5S2/c1-10-16(17(27)28)32-19(23-10)26-18-24-13(14-8-21-9-31-14)6-15(25-18)22-7-11-2-4-12(5-3-11)33(20,29)30/h2-6,8-9H,7H2,1H3,(H,27,28)(H2,20,29,30)(H2,22,23,24,25,26)
InChIKeyBUHHUVUUFAIOJP-UHFFFAOYSA-N
MW487.52 g/mol
LogP2.60
Rot. Bonds8

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

4-methyl-2-[[4-(1,3-oxazol-5-yl)-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylic acid (PubChem CID 135378560) has the molecular formula C19H17N7O5S2 and a molecular weight of 487.52 g/mol. Its IUPAC name is 4-methyl-2-[[4-(1,3-oxazol-5-yl)-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[[4-(1,3-oxazol-5-yl)-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylic acid
PubChem CID135378560
Molecular FormulaC19H17N7O5S2
Molecular Weight487.52 g/mol
Exact Mass487.07
IUPAC Name4-methyl-2-[[4-(1,3-oxazol-5-yl)-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(Nc2nc(NCc3ccc(S(N)(=O)=O)cc3)cc(-c3cnco3)n2)sc1C(=O)O
InChIInChI=1S/C19H17N7O5S2/c1-10-16(17(27)28)32-19(23-10)26-18-24-13(14-8-21-9-31-14)6-15(25-18)22-7-11-2-4-12(5-3-11)33(20,29)30/h2-6,8-9H,7H2,1H3,(H,27,28)(H2,20,29,30)(H2,22,23,24,25,26)
InChIKeyBUHHUVUUFAIOJP-UHFFFAOYSA-N
XLogP2.60
TPSA186.22 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.52
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[4-(1,3-oxazol-5-yl)-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-[[4-(1,3-oxazol-5-yl)-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylic acid (CID 135378560) is 4-methyl-2-[[4-(1,3-oxazol-5-yl)-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[[4-(1,3-oxazol-5-yl)-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-[[4-(1,3-oxazol-5-yl)-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylic acid is Cc1nc(Nc2nc(NCc3ccc(S(N)(=O)=O)cc3)cc(-c3cnco3)n2)sc1C(=O)O.
What is the InChIKey of 4-methyl-2-[[4-(1,3-oxazol-5-yl)-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylic acid?
The InChIKey is BUHHUVUUFAIOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N7O5S2/c1-10-16(17(27)28)32-19(23-10)26-18-24-13(14-8-21-9-31-14)6-15(25-18)22-7-11-2-4-12(5-3-11)33(20,29)30/h2-6,8-9H,7H2,1H3,(H,27,28)(H2,20,29,30)(H2,22,23,24,25,26).
What are the key properties of 4-methyl-2-[[4-(1,3-oxazol-5-yl)-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylic acid?
4-methyl-2-[[4-(1,3-oxazol-5-yl)-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylic acid has a molecular weight of 487.52 g/mol, XLogP of 2.60, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[4-(1,3-oxazol-5-yl)-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 135378560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).