4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(4-sulfamoylphenyl)butanamide

C16H21N5O3S — CID 108787748

IUPAC4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(4-sulfamoylphenyl)butanamide
SMILESCc1cc(C)nc(NCCCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C16H21N5O3S/c1-11-10-12(2)20-16(19-11)18-9-3-4-15(22)21-13-5-7-14(8-6-13)25(17,23)24/h5-8,10H,3-4,9H2,1-2H3,(H,21,22)(H2,17,23,24)(H,18,19,20)
InChIKeyDUKAZCSQWOJHIC-UHFFFAOYSA-N
MW363.44 g/mol
LogP1.57
Rot. Bonds7

About 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(4-sulfamoylphenyl)butanamide

4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(4-sulfamoylphenyl)butanamide (PubChem CID 108787748) has the molecular formula C16H21N5O3S and a molecular weight of 363.44 g/mol. Its IUPAC name is 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(4-sulfamoylphenyl)butanamide.

Molecular Properties

Compound Name4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(4-sulfamoylphenyl)butanamide
PubChem CID108787748
Molecular FormulaC16H21N5O3S
Molecular Weight363.44 g/mol
Exact Mass363.14
IUPAC Name4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(4-sulfamoylphenyl)butanamide
SMILESCc1cc(C)nc(NCCCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C16H21N5O3S/c1-11-10-12(2)20-16(19-11)18-9-3-4-15(22)21-13-5-7-14(8-6-13)25(17,23)24/h5-8,10H,3-4,9H2,1-2H3,(H,21,22)(H2,17,23,24)(H,18,19,20)
InChIKeyDUKAZCSQWOJHIC-UHFFFAOYSA-N
XLogP1.57
TPSA127.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 51.57
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

4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)butanamide
CID 108800741
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)butanamide
CID 108800691
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]hexanamide
CID 4180072
tert-butyl N-[4-oxo-4-(4-sulfamoylanilino)butyl]carbamate
CID 118707459
5-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-5-oxopentanoic acid
CID 2813400
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]butanamide
CID 108810165
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4,6-dimethylpyrimidin-2-yl)amino]butanamide
CID 108800716
3-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]benzoic acid
CID 108787702
N-[3,5-bis(trifluoromethyl)phenyl]-4-[(4,6-dimethylpyrimidin-2-yl)amino]butanamide
CID 108787887
3-chloro-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 4199590
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[2-(4-methylanilino)phenyl]butanamide
CID 108800818
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide
CID 108787890

Frequently Asked Questions

What is the IUPAC name of 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(4-sulfamoylphenyl)butanamide?
The IUPAC name of 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(4-sulfamoylphenyl)butanamide (CID 108787748) is 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(4-sulfamoylphenyl)butanamide.
What is the SMILES notation for 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(4-sulfamoylphenyl)butanamide?
The canonical SMILES for 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(4-sulfamoylphenyl)butanamide is Cc1cc(C)nc(NCCCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n1.
What is the InChIKey of 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(4-sulfamoylphenyl)butanamide?
The InChIKey is DUKAZCSQWOJHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3S/c1-11-10-12(2)20-16(19-11)18-9-3-4-15(22)21-13-5-7-14(8-6-13)25(17,23)24/h5-8,10H,3-4,9H2,1-2H3,(H,21,22)(H2,17,23,24)(H,18,19,20).
What are the key properties of 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(4-sulfamoylphenyl)butanamide?
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(4-sulfamoylphenyl)butanamide has a molecular weight of 363.44 g/mol, XLogP of 1.57, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(4-sulfamoylphenyl)butanamide is sourced from PubChem (CID 108787748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).