6-(3-methylbutylamino)-N-[2-(4-sulfamoylphenyl)ethyl]pyrimidine-4-carboxamide

C18H25N5O3S — CID 109352290

IUPAC6-(3-methylbutylamino)-N-[2-(4-sulfamoylphenyl)ethyl]pyrimidine-4-carboxamide
SMILESCC(C)CCNc1cc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)ncn1
InChIInChI=1S/C18H25N5O3S/c1-13(2)7-9-20-17-11-16(22-12-23-17)18(24)21-10-8-14-3-5-15(6-4-14)27(19,25)26/h3-6,11-13H,7-10H2,1-2H3,(H,21,24)(H2,19,25,26)(H,20,22,23)
InChIKeyCCPYJQHAGPIATN-UHFFFAOYSA-N
MW391.50 g/mol
LogP1.55
Rot. Bonds9

About 6-(3-methylbutylamino)-N-[2-(4-sulfamoylphenyl)ethyl]pyrimidine-4-carboxamide

6-(3-methylbutylamino)-N-[2-(4-sulfamoylphenyl)ethyl]pyrimidine-4-carboxamide (PubChem CID 109352290) has the molecular formula C18H25N5O3S and a molecular weight of 391.50 g/mol. Its IUPAC name is 6-(3-methylbutylamino)-N-[2-(4-sulfamoylphenyl)ethyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(3-methylbutylamino)-N-[2-(4-sulfamoylphenyl)ethyl]pyrimidine-4-carboxamide
PubChem CID109352290
Molecular FormulaC18H25N5O3S
Molecular Weight391.50 g/mol
Exact Mass391.17
IUPAC Name6-(3-methylbutylamino)-N-[2-(4-sulfamoylphenyl)ethyl]pyrimidine-4-carboxamide
SMILESCC(C)CCNc1cc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)ncn1
InChIInChI=1S/C18H25N5O3S/c1-13(2)7-9-20-17-11-16(22-12-23-17)18(24)21-10-8-14-3-5-15(6-4-14)27(19,25)26/h3-6,11-13H,7-10H2,1-2H3,(H,21,24)(H2,19,25,26)(H,20,22,23)
InChIKeyCCPYJQHAGPIATN-UHFFFAOYSA-N
XLogP1.55
TPSA127.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

6-(butylamino)-N-[2-(4-sulfamoylphenyl)ethyl]pyrimidine-4-carboxamide
CID 109339858
N-[2-(4-fluorophenyl)ethyl]-6-(3-methylbutylamino)pyrimidine-4-carboxamide
CID 109351098
N-[2-(dimethylamino)ethyl]-6-[2-(4-sulfamoylphenyl)ethylamino]pyrimidine-4-carboxamide
CID 109344268
N-prop-2-enyl-6-[2-(4-sulfamoylphenyl)ethylamino]pyrimidine-4-carboxamide
CID 109339662
6-anilino-N-[2-(4-sulfamoylphenyl)ethyl]pyrimidine-4-carboxamide
CID 109352293
4-[2-[[6-(2-methylpropylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 112855301
N-[2-(3-methoxyphenyl)ethyl]-6-(3-methylbutylamino)pyrimidine-4-carboxamide
CID 109351358
6-(2-methylpropylamino)-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109340230
N-butyl-N-methyl-6-[2-(4-sulfamoylphenyl)ethylamino]pyrimidine-4-carboxamide
CID 109352286
6-[2-(3-methoxyphenyl)ethylamino]-N-(3-methylbutyl)pyrimidine-4-carboxamide
CID 109351294
4-methyl-N-[2-(4-sulfamoylphenyl)ethyl]pentanamide
CID 35156747
4-[2-[[6-(2-phenylethylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 112861041

Frequently Asked Questions

What is the IUPAC name of 6-(3-methylbutylamino)-N-[2-(4-sulfamoylphenyl)ethyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-(3-methylbutylamino)-N-[2-(4-sulfamoylphenyl)ethyl]pyrimidine-4-carboxamide (CID 109352290) is 6-(3-methylbutylamino)-N-[2-(4-sulfamoylphenyl)ethyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-(3-methylbutylamino)-N-[2-(4-sulfamoylphenyl)ethyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-(3-methylbutylamino)-N-[2-(4-sulfamoylphenyl)ethyl]pyrimidine-4-carboxamide is CC(C)CCNc1cc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)ncn1.
What is the InChIKey of 6-(3-methylbutylamino)-N-[2-(4-sulfamoylphenyl)ethyl]pyrimidine-4-carboxamide?
The InChIKey is CCPYJQHAGPIATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3S/c1-13(2)7-9-20-17-11-16(22-12-23-17)18(24)21-10-8-14-3-5-15(6-4-14)27(19,25)26/h3-6,11-13H,7-10H2,1-2H3,(H,21,24)(H2,19,25,26)(H,20,22,23).
What are the key properties of 6-(3-methylbutylamino)-N-[2-(4-sulfamoylphenyl)ethyl]pyrimidine-4-carboxamide?
6-(3-methylbutylamino)-N-[2-(4-sulfamoylphenyl)ethyl]pyrimidine-4-carboxamide has a molecular weight of 391.50 g/mol, XLogP of 1.55, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methylbutylamino)-N-[2-(4-sulfamoylphenyl)ethyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 109352290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).