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

C17H20N6O4S — CID 164620734

IUPACethyl 2-[4-(cyclopropylamino)-2-(4-sulfamoylanilino)pyrimidin-5-yl]iminoacetate
SMILESCCOC(=O)/C=N/c1cnc(Nc2ccc(S(N)(=O)=O)cc2)nc1NC1CC1
InChIInChI=1S/C17H20N6O4S/c1-2-27-15(24)10-19-14-9-20-17(23-16(14)21-11-3-4-11)22-12-5-7-13(8-6-12)28(18,25)26/h5-11H,2-4H2,1H3,(H2,18,25,26)(H2,20,21,22,23)/b19-10+
InChIKeyOKBHBCQBMVRBIT-VXLYETTFSA-N
MW404.45 g/mol
LogP1.71
Rot. Bonds8

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

ethyl 2-[4-(cyclopropylamino)-2-(4-sulfamoylanilino)pyrimidin-5-yl]iminoacetate (PubChem CID 164620734) has the molecular formula C17H20N6O4S and a molecular weight of 404.45 g/mol. Its IUPAC name is ethyl 2-[4-(cyclopropylamino)-2-(4-sulfamoylanilino)pyrimidin-5-yl]iminoacetate.

Molecular Properties

Compound Nameethyl 2-[4-(cyclopropylamino)-2-(4-sulfamoylanilino)pyrimidin-5-yl]iminoacetate
PubChem CID164620734
Molecular FormulaC17H20N6O4S
Molecular Weight404.45 g/mol
Exact Mass404.13
IUPAC Nameethyl 2-[4-(cyclopropylamino)-2-(4-sulfamoylanilino)pyrimidin-5-yl]iminoacetate
SMILESCCOC(=O)/C=N/c1cnc(Nc2ccc(S(N)(=O)=O)cc2)nc1NC1CC1
InChIInChI=1S/C17H20N6O4S/c1-2-27-15(24)10-19-14-9-20-17(23-16(14)21-11-3-4-11)22-12-5-7-13(8-6-12)28(18,25)26/h5-11H,2-4H2,1H3,(H2,18,25,26)(H2,20,21,22,23)/b19-10+
InChIKeyOKBHBCQBMVRBIT-VXLYETTFSA-N
XLogP1.71
TPSA148.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-(cyclopropylamino)-2-(4-sulfamoylanilino)pyrimidin-5-yl]iminoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(cyclopropylamino)-2-(4-sulfamoylanilino)pyrimidin-5-yl]iminoacetate?
The IUPAC name of ethyl 2-[4-(cyclopropylamino)-2-(4-sulfamoylanilino)pyrimidin-5-yl]iminoacetate (CID 164620734) is ethyl 2-[4-(cyclopropylamino)-2-(4-sulfamoylanilino)pyrimidin-5-yl]iminoacetate.
What is the SMILES notation for ethyl 2-[4-(cyclopropylamino)-2-(4-sulfamoylanilino)pyrimidin-5-yl]iminoacetate?
The canonical SMILES for ethyl 2-[4-(cyclopropylamino)-2-(4-sulfamoylanilino)pyrimidin-5-yl]iminoacetate is CCOC(=O)/C=N/c1cnc(Nc2ccc(S(N)(=O)=O)cc2)nc1NC1CC1.
What is the InChIKey of ethyl 2-[4-(cyclopropylamino)-2-(4-sulfamoylanilino)pyrimidin-5-yl]iminoacetate?
The InChIKey is OKBHBCQBMVRBIT-VXLYETTFSA-N. The full InChI is InChI=1S/C17H20N6O4S/c1-2-27-15(24)10-19-14-9-20-17(23-16(14)21-11-3-4-11)22-12-5-7-13(8-6-12)28(18,25)26/h5-11H,2-4H2,1H3,(H2,18,25,26)(H2,20,21,22,23)/b19-10+.
What are the key properties of ethyl 2-[4-(cyclopropylamino)-2-(4-sulfamoylanilino)pyrimidin-5-yl]iminoacetate?
ethyl 2-[4-(cyclopropylamino)-2-(4-sulfamoylanilino)pyrimidin-5-yl]iminoacetate has a molecular weight of 404.45 g/mol, XLogP of 1.71, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(cyclopropylamino)-2-(4-sulfamoylanilino)pyrimidin-5-yl]iminoacetate is sourced from PubChem (CID 164620734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).