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

C19H24N6O4S — CID 164619377

IUPACethyl 2-[4-(cyclopentylamino)-2-(4-sulfamoylanilino)pyrimidin-5-yl]iminoacetate
SMILESCCOC(=O)/C=N/c1cnc(Nc2ccc(S(N)(=O)=O)cc2)nc1NC1CCCC1
InChIInChI=1S/C19H24N6O4S/c1-2-29-17(26)12-21-16-11-22-19(25-18(16)23-13-5-3-4-6-13)24-14-7-9-15(10-8-14)30(20,27)28/h7-13H,2-6H2,1H3,(H2,20,27,28)(H2,22,23,24,25)/b21-12+
InChIKeyPZYKPHOYDYCQFN-CIAFOILYSA-N
MW432.51 g/mol
LogP2.49
Rot. Bonds8

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

ethyl 2-[4-(cyclopentylamino)-2-(4-sulfamoylanilino)pyrimidin-5-yl]iminoacetate (PubChem CID 164619377) has the molecular formula C19H24N6O4S and a molecular weight of 432.51 g/mol. Its IUPAC name is ethyl 2-[4-(cyclopentylamino)-2-(4-sulfamoylanilino)pyrimidin-5-yl]iminoacetate.

Molecular Properties

Compound Nameethyl 2-[4-(cyclopentylamino)-2-(4-sulfamoylanilino)pyrimidin-5-yl]iminoacetate
PubChem CID164619377
Molecular FormulaC19H24N6O4S
Molecular Weight432.51 g/mol
Exact Mass432.16
IUPAC Nameethyl 2-[4-(cyclopentylamino)-2-(4-sulfamoylanilino)pyrimidin-5-yl]iminoacetate
SMILESCCOC(=O)/C=N/c1cnc(Nc2ccc(S(N)(=O)=O)cc2)nc1NC1CCCC1
InChIInChI=1S/C19H24N6O4S/c1-2-29-17(26)12-21-16-11-22-19(25-18(16)23-13-5-3-4-6-13)24-14-7-9-15(10-8-14)30(20,27)28/h7-13H,2-6H2,1H3,(H2,20,27,28)(H2,22,23,24,25)/b21-12+
InChIKeyPZYKPHOYDYCQFN-CIAFOILYSA-N
XLogP2.49
TPSA148.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(cyclopentylamino)-2-(4-sulfamoylanilino)pyrimidin-5-yl]iminoacetate?
The IUPAC name of ethyl 2-[4-(cyclopentylamino)-2-(4-sulfamoylanilino)pyrimidin-5-yl]iminoacetate (CID 164619377) is ethyl 2-[4-(cyclopentylamino)-2-(4-sulfamoylanilino)pyrimidin-5-yl]iminoacetate.
What is the SMILES notation for ethyl 2-[4-(cyclopentylamino)-2-(4-sulfamoylanilino)pyrimidin-5-yl]iminoacetate?
The canonical SMILES for ethyl 2-[4-(cyclopentylamino)-2-(4-sulfamoylanilino)pyrimidin-5-yl]iminoacetate is CCOC(=O)/C=N/c1cnc(Nc2ccc(S(N)(=O)=O)cc2)nc1NC1CCCC1.
What is the InChIKey of ethyl 2-[4-(cyclopentylamino)-2-(4-sulfamoylanilino)pyrimidin-5-yl]iminoacetate?
The InChIKey is PZYKPHOYDYCQFN-CIAFOILYSA-N. The full InChI is InChI=1S/C19H24N6O4S/c1-2-29-17(26)12-21-16-11-22-19(25-18(16)23-13-5-3-4-6-13)24-14-7-9-15(10-8-14)30(20,27)28/h7-13H,2-6H2,1H3,(H2,20,27,28)(H2,22,23,24,25)/b21-12+.
What are the key properties of ethyl 2-[4-(cyclopentylamino)-2-(4-sulfamoylanilino)pyrimidin-5-yl]iminoacetate?
ethyl 2-[4-(cyclopentylamino)-2-(4-sulfamoylanilino)pyrimidin-5-yl]iminoacetate has a molecular weight of 432.51 g/mol, XLogP of 2.49, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(cyclopentylamino)-2-(4-sulfamoylanilino)pyrimidin-5-yl]iminoacetate is sourced from PubChem (CID 164619377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).