ethyl 2-[4-(propan-2-ylamino)-2-(4-sulfamoylanilino)pyrimidin-5-yl]iminoacetate

C17H22N6O4S — CID 164629073

IUPACethyl 2-[4-(propan-2-ylamino)-2-(4-sulfamoylanilino)pyrimidin-5-yl]iminoacetate
SMILESCCOC(=O)/C=N/c1cnc(Nc2ccc(S(N)(=O)=O)cc2)nc1NC(C)C
InChIInChI=1S/C17H22N6O4S/c1-4-27-15(24)10-19-14-9-20-17(23-16(14)21-11(2)3)22-12-5-7-13(8-6-12)28(18,25)26/h5-11H,4H2,1-3H3,(H2,18,25,26)(H2,20,21,22,23)/b19-10+
InChIKeyAJJGTGWRALCAQW-VXLYETTFSA-N
MW406.47 g/mol
LogP1.95
Rot. Bonds8

About ethyl 2-[4-(propan-2-ylamino)-2-(4-sulfamoylanilino)pyrimidin-5-yl]iminoacetate

ethyl 2-[4-(propan-2-ylamino)-2-(4-sulfamoylanilino)pyrimidin-5-yl]iminoacetate (PubChem CID 164629073) has the molecular formula C17H22N6O4S and a molecular weight of 406.47 g/mol. Its IUPAC name is ethyl 2-[4-(propan-2-ylamino)-2-(4-sulfamoylanilino)pyrimidin-5-yl]iminoacetate.

Molecular Properties

Compound Nameethyl 2-[4-(propan-2-ylamino)-2-(4-sulfamoylanilino)pyrimidin-5-yl]iminoacetate
PubChem CID164629073
Molecular FormulaC17H22N6O4S
Molecular Weight406.47 g/mol
Exact Mass406.14
IUPAC Nameethyl 2-[4-(propan-2-ylamino)-2-(4-sulfamoylanilino)pyrimidin-5-yl]iminoacetate
SMILESCCOC(=O)/C=N/c1cnc(Nc2ccc(S(N)(=O)=O)cc2)nc1NC(C)C
InChIInChI=1S/C17H22N6O4S/c1-4-27-15(24)10-19-14-9-20-17(23-16(14)21-11(2)3)22-12-5-7-13(8-6-12)28(18,25)26/h5-11H,4H2,1-3H3,(H2,18,25,26)(H2,20,21,22,23)/b19-10+
InChIKeyAJJGTGWRALCAQW-VXLYETTFSA-N
XLogP1.95
TPSA148.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Acetylsulfadiazine
CID 64952
N4-Acetylsulfamerazine
CID 67181
N-(2-Methoxyethyl)-4-((4-(2-methyl-1-(1-methylethyl)-1H-imidazol-5-YL)pyrimidin-2-YL)amino)benzenesulfonamide
CID 24963033
4-((4-(((1R,2R)-2-(dimethylamino)cyclopentyl)amino)-5-(trifluoromethyl)pyrimidin-2-yl)amino)-N-methylbenzenesulfonamide
CID 25920890
4-((2-Amino-4-pyrimidinyl)amino)benzenesulfonamide
CID 31036
ZK-304709
CID 58890996
Ethyl 2-(acetylamino)-3,3,3-trifluoro-2-{4-[(2-pyrimidinylamino)sulfonyl]anilino}propanoate
CID 4195607
[4-(Pyrimidin-2-ylsulfamoyl)-phenyl]-carbamic acid propyl ester
CID 1560709
N-[4-(2-pyrimidinylsulfamoyl)phenyl]carbamic acid methyl ester
CID 752806
4-(1-Ethyl-2-methylimidazol-5-yl)-2-{4-[n-(2-methoxyethyl)sulphamoyl]anilino}pyrimidine
CID 10158868
N-(2-methoxyethyl)-4-(4-(1,2,4-trimethyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)benzenesulfonamide
CID 17933136
4-(4-(1,2-dimethyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)-N-(2-methoxyethyl)benzenesulfonamide
CID 22273524

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(propan-2-ylamino)-2-(4-sulfamoylanilino)pyrimidin-5-yl]iminoacetate?
The IUPAC name of ethyl 2-[4-(propan-2-ylamino)-2-(4-sulfamoylanilino)pyrimidin-5-yl]iminoacetate (CID 164629073) is ethyl 2-[4-(propan-2-ylamino)-2-(4-sulfamoylanilino)pyrimidin-5-yl]iminoacetate.
What is the SMILES notation for ethyl 2-[4-(propan-2-ylamino)-2-(4-sulfamoylanilino)pyrimidin-5-yl]iminoacetate?
The canonical SMILES for ethyl 2-[4-(propan-2-ylamino)-2-(4-sulfamoylanilino)pyrimidin-5-yl]iminoacetate is CCOC(=O)/C=N/c1cnc(Nc2ccc(S(N)(=O)=O)cc2)nc1NC(C)C.
What is the InChIKey of ethyl 2-[4-(propan-2-ylamino)-2-(4-sulfamoylanilino)pyrimidin-5-yl]iminoacetate?
The InChIKey is AJJGTGWRALCAQW-VXLYETTFSA-N. The full InChI is InChI=1S/C17H22N6O4S/c1-4-27-15(24)10-19-14-9-20-17(23-16(14)21-11(2)3)22-12-5-7-13(8-6-12)28(18,25)26/h5-11H,4H2,1-3H3,(H2,18,25,26)(H2,20,21,22,23)/b19-10+.
What are the key properties of ethyl 2-[4-(propan-2-ylamino)-2-(4-sulfamoylanilino)pyrimidin-5-yl]iminoacetate?
ethyl 2-[4-(propan-2-ylamino)-2-(4-sulfamoylanilino)pyrimidin-5-yl]iminoacetate has a molecular weight of 406.47 g/mol, XLogP of 1.95, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(propan-2-ylamino)-2-(4-sulfamoylanilino)pyrimidin-5-yl]iminoacetate is sourced from PubChem (CID 164629073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).