3-(3-carbamimidoylphenyl)-5-methyl-N-[5-(2-sulfamoylphenyl)pyrimidin-2-yl]-4H-1,2-oxazole-5-carboxamide

C22H21N7O4S — CID 100937648

IUPAC3-(3-carbamimidoylphenyl)-5-methyl-N-[5-(2-sulfamoylphenyl)pyrimidin-2-yl]-4H-1,2-oxazole-5-carboxamide
SMILES[H]/N=C(\N)c1cccc(C2=NOC(C)(C(=O)Nc3ncc(-c4ccccc4S(N)(=O)=O)cn3)C2)c1
InChIInChI=1S/C22H21N7O4S/c1-22(10-17(29-33-22)13-5-4-6-14(9-13)19(23)24)20(30)28-21-26-11-15(12-27-21)16-7-2-3-8-18(16)34(25,31)32/h2-9,11-12H,10H2,1H3,(H3,23,24)(H2,25,31,32)(H,26,27,28,30)
InChIKeyGUEGYEURZINVQD-UHFFFAOYSA-N
MW479.52 g/mol
LogP1.60
Rot. Bonds6

About 3-(3-carbamimidoylphenyl)-5-methyl-N-[5-(2-sulfamoylphenyl)pyrimidin-2-yl]-4H-1,2-oxazole-5-carboxamide

3-(3-carbamimidoylphenyl)-5-methyl-N-[5-(2-sulfamoylphenyl)pyrimidin-2-yl]-4H-1,2-oxazole-5-carboxamide (PubChem CID 100937648) has the molecular formula C22H21N7O4S and a molecular weight of 479.52 g/mol. Its IUPAC name is 3-(3-carbamimidoylphenyl)-5-methyl-N-[5-(2-sulfamoylphenyl)pyrimidin-2-yl]-4H-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-(3-carbamimidoylphenyl)-5-methyl-N-[5-(2-sulfamoylphenyl)pyrimidin-2-yl]-4H-1,2-oxazole-5-carboxamide
PubChem CID100937648
Molecular FormulaC22H21N7O4S
Molecular Weight479.52 g/mol
Exact Mass479.14
IUPAC Name3-(3-carbamimidoylphenyl)-5-methyl-N-[5-(2-sulfamoylphenyl)pyrimidin-2-yl]-4H-1,2-oxazole-5-carboxamide
SMILES[H]/N=C(\N)c1cccc(C2=NOC(C)(C(=O)Nc3ncc(-c4ccccc4S(N)(=O)=O)cn3)C2)c1
InChIInChI=1S/C22H21N7O4S/c1-22(10-17(29-33-22)13-5-4-6-14(9-13)19(23)24)20(30)28-21-26-11-15(12-27-21)16-7-2-3-8-18(16)34(25,31)32/h2-9,11-12H,10H2,1H3,(H3,23,24)(H2,25,31,32)(H,26,27,28,30)
InChIKeyGUEGYEURZINVQD-UHFFFAOYSA-N
XLogP1.60
TPSA186.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.52
LogP ≤ 51.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-carbamimidoylphenyl)-5-methyl-N-[5-(2-sulfamoylphenyl)pyrimidin-2-yl]-4H-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-(3-carbamimidoylphenyl)-5-methyl-N-[5-(2-sulfamoylphenyl)pyrimidin-2-yl]-4H-1,2-oxazole-5-carboxamide (CID 100937648) is 3-(3-carbamimidoylphenyl)-5-methyl-N-[5-(2-sulfamoylphenyl)pyrimidin-2-yl]-4H-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-(3-carbamimidoylphenyl)-5-methyl-N-[5-(2-sulfamoylphenyl)pyrimidin-2-yl]-4H-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-(3-carbamimidoylphenyl)-5-methyl-N-[5-(2-sulfamoylphenyl)pyrimidin-2-yl]-4H-1,2-oxazole-5-carboxamide is [H]/N=C(\N)c1cccc(C2=NOC(C)(C(=O)Nc3ncc(-c4ccccc4S(N)(=O)=O)cn3)C2)c1.
What is the InChIKey of 3-(3-carbamimidoylphenyl)-5-methyl-N-[5-(2-sulfamoylphenyl)pyrimidin-2-yl]-4H-1,2-oxazole-5-carboxamide?
The InChIKey is GUEGYEURZINVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O4S/c1-22(10-17(29-33-22)13-5-4-6-14(9-13)19(23)24)20(30)28-21-26-11-15(12-27-21)16-7-2-3-8-18(16)34(25,31)32/h2-9,11-12H,10H2,1H3,(H3,23,24)(H2,25,31,32)(H,26,27,28,30).
What are the key properties of 3-(3-carbamimidoylphenyl)-5-methyl-N-[5-(2-sulfamoylphenyl)pyrimidin-2-yl]-4H-1,2-oxazole-5-carboxamide?
3-(3-carbamimidoylphenyl)-5-methyl-N-[5-(2-sulfamoylphenyl)pyrimidin-2-yl]-4H-1,2-oxazole-5-carboxamide has a molecular weight of 479.52 g/mol, XLogP of 1.60, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-carbamimidoylphenyl)-5-methyl-N-[5-(2-sulfamoylphenyl)pyrimidin-2-yl]-4H-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 100937648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).