6-(butylamino)-N-[2-(4-sulfamoylphenyl)ethyl]pyrimidine-4-carboxamide

C17H23N5O3S — CID 109339858

IUPAC6-(butylamino)-N-[2-(4-sulfamoylphenyl)ethyl]pyrimidine-4-carboxamide
SMILESCCCCNc1cc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)ncn1
InChIInChI=1S/C17H23N5O3S/c1-2-3-9-19-16-11-15(21-12-22-16)17(23)20-10-8-13-4-6-14(7-5-13)26(18,24)25/h4-7,11-12H,2-3,8-10H2,1H3,(H,20,23)(H2,18,24,25)(H,19,21,22)
InChIKeyCXYCLTSJRKYPAC-UHFFFAOYSA-N
MW377.47 g/mol
LogP1.31
Rot. Bonds9

About 6-(butylamino)-N-[2-(4-sulfamoylphenyl)ethyl]pyrimidine-4-carboxamide

6-(butylamino)-N-[2-(4-sulfamoylphenyl)ethyl]pyrimidine-4-carboxamide (PubChem CID 109339858) has the molecular formula C17H23N5O3S and a molecular weight of 377.47 g/mol. Its IUPAC name is 6-(butylamino)-N-[2-(4-sulfamoylphenyl)ethyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(butylamino)-N-[2-(4-sulfamoylphenyl)ethyl]pyrimidine-4-carboxamide
PubChem CID109339858
Molecular FormulaC17H23N5O3S
Molecular Weight377.47 g/mol
Exact Mass377.15
IUPAC Name6-(butylamino)-N-[2-(4-sulfamoylphenyl)ethyl]pyrimidine-4-carboxamide
SMILESCCCCNc1cc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)ncn1
InChIInChI=1S/C17H23N5O3S/c1-2-3-9-19-16-11-15(21-12-22-16)17(23)20-10-8-13-4-6-14(7-5-13)26(18,24)25/h4-7,11-12H,2-3,8-10H2,1H3,(H,20,23)(H2,18,24,25)(H,19,21,22)
InChIKeyCXYCLTSJRKYPAC-UHFFFAOYSA-N
XLogP1.31
TPSA127.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(3-methylbutylamino)-N-[2-(4-sulfamoylphenyl)ethyl]pyrimidine-4-carboxamide
CID 109352290
N-[2-(dimethylamino)ethyl]-6-[2-(4-sulfamoylphenyl)ethylamino]pyrimidine-4-carboxamide
CID 109344268
N-butyl-N-methyl-6-[2-(4-sulfamoylphenyl)ethylamino]pyrimidine-4-carboxamide
CID 109352286
N-prop-2-enyl-6-[2-(4-sulfamoylphenyl)ethylamino]pyrimidine-4-carboxamide
CID 109339662
5-(butylamino)-N-[2-(4-sulfamoylphenyl)ethyl]pyridine-2-carboxamide
CID 109180864
6-anilino-N-[2-(4-sulfamoylphenyl)ethyl]pyrimidine-4-carboxamide
CID 109352293
6-(butylamino)-N-propylpyrimidine-4-carboxamide
CID 109338441
N-butyl-4-[2-(4-sulfamoylphenyl)ethylamino]pyridine-2-carboxamide
CID 109202515
6-(propylamino)-N-[2-(4-sulfamoylphenyl)ethyl]pyridazine-3-carboxamide
CID 109109114
6-[2-(4-chlorophenyl)ethylamino]-N-propylpyrimidine-4-carboxamide
CID 109338491
2-(3-methoxypropylamino)-N-[2-(4-sulfamoylphenyl)ethyl]pyridine-4-carboxamide
CID 109167185
6-(butylamino)-N-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxamide
CID 109339838

Frequently Asked Questions

What is the IUPAC name of 6-(butylamino)-N-[2-(4-sulfamoylphenyl)ethyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-(butylamino)-N-[2-(4-sulfamoylphenyl)ethyl]pyrimidine-4-carboxamide (CID 109339858) is 6-(butylamino)-N-[2-(4-sulfamoylphenyl)ethyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-(butylamino)-N-[2-(4-sulfamoylphenyl)ethyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-(butylamino)-N-[2-(4-sulfamoylphenyl)ethyl]pyrimidine-4-carboxamide is CCCCNc1cc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)ncn1.
What is the InChIKey of 6-(butylamino)-N-[2-(4-sulfamoylphenyl)ethyl]pyrimidine-4-carboxamide?
The InChIKey is CXYCLTSJRKYPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3S/c1-2-3-9-19-16-11-15(21-12-22-16)17(23)20-10-8-13-4-6-14(7-5-13)26(18,24)25/h4-7,11-12H,2-3,8-10H2,1H3,(H,20,23)(H2,18,24,25)(H,19,21,22).
What are the key properties of 6-(butylamino)-N-[2-(4-sulfamoylphenyl)ethyl]pyrimidine-4-carboxamide?
6-(butylamino)-N-[2-(4-sulfamoylphenyl)ethyl]pyrimidine-4-carboxamide has a molecular weight of 377.47 g/mol, XLogP of 1.31, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(butylamino)-N-[2-(4-sulfamoylphenyl)ethyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 109339858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).