ethyl 4-anilino-2-[2-(cyclopropylsulfonylamino)ethylamino]pyrimidine-5-carboxylate

C18H23N5O4S — CID 169452347

IUPACethyl 4-anilino-2-[2-(cyclopropylsulfonylamino)ethylamino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NCCNS(=O)(=O)C2CC2)nc1Nc1ccccc1
InChIInChI=1S/C18H23N5O4S/c1-2-27-17(24)15-12-20-18(19-10-11-21-28(25,26)14-8-9-14)23-16(15)22-13-6-4-3-5-7-13/h3-7,12,14,21H,2,8-11H2,1H3,(H2,19,20,22,23)
InChIKeyOQDGXIANBAKYJO-UHFFFAOYSA-N
MW405.48 g/mol
LogP1.89
Rot. Bonds10

About ethyl 4-anilino-2-[2-(cyclopropylsulfonylamino)ethylamino]pyrimidine-5-carboxylate

ethyl 4-anilino-2-[2-(cyclopropylsulfonylamino)ethylamino]pyrimidine-5-carboxylate (PubChem CID 169452347) has the molecular formula C18H23N5O4S and a molecular weight of 405.48 g/mol. Its IUPAC name is ethyl 4-anilino-2-[2-(cyclopropylsulfonylamino)ethylamino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-anilino-2-[2-(cyclopropylsulfonylamino)ethylamino]pyrimidine-5-carboxylate
PubChem CID169452347
Molecular FormulaC18H23N5O4S
Molecular Weight405.48 g/mol
Exact Mass405.15
IUPAC Nameethyl 4-anilino-2-[2-(cyclopropylsulfonylamino)ethylamino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NCCNS(=O)(=O)C2CC2)nc1Nc1ccccc1
InChIInChI=1S/C18H23N5O4S/c1-2-27-17(24)15-12-20-18(19-10-11-21-28(25,26)14-8-9-14)23-16(15)22-13-6-4-3-5-7-13/h3-7,12,14,21H,2,8-11H2,1H3,(H2,19,20,22,23)
InChIKeyOQDGXIANBAKYJO-UHFFFAOYSA-N
XLogP1.89
TPSA122.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-anilino-2-[2-(cyclopropylsulfonylamino)ethylamino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-anilino-2-[2-(cyclopropylsulfonylamino)ethylamino]pyrimidine-5-carboxylate (CID 169452347) is ethyl 4-anilino-2-[2-(cyclopropylsulfonylamino)ethylamino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-anilino-2-[2-(cyclopropylsulfonylamino)ethylamino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-anilino-2-[2-(cyclopropylsulfonylamino)ethylamino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(NCCNS(=O)(=O)C2CC2)nc1Nc1ccccc1.
What is the InChIKey of ethyl 4-anilino-2-[2-(cyclopropylsulfonylamino)ethylamino]pyrimidine-5-carboxylate?
The InChIKey is OQDGXIANBAKYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O4S/c1-2-27-17(24)15-12-20-18(19-10-11-21-28(25,26)14-8-9-14)23-16(15)22-13-6-4-3-5-7-13/h3-7,12,14,21H,2,8-11H2,1H3,(H2,19,20,22,23).
What are the key properties of ethyl 4-anilino-2-[2-(cyclopropylsulfonylamino)ethylamino]pyrimidine-5-carboxylate?
ethyl 4-anilino-2-[2-(cyclopropylsulfonylamino)ethylamino]pyrimidine-5-carboxylate has a molecular weight of 405.48 g/mol, XLogP of 1.89, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-anilino-2-[2-(cyclopropylsulfonylamino)ethylamino]pyrimidine-5-carboxylate is sourced from PubChem (CID 169452347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).