4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)butanamide

C20H27N5O3S — CID 108800741

IUPAC4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)butanamide
SMILESCc1cc(C)nc(NCCCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)n1
InChIInChI=1S/C20H27N5O3S/c1-15-14-16(2)23-20(22-15)21-11-5-6-19(26)24-17-7-9-18(10-8-17)29(27,28)25-12-3-4-13-25/h7-10,14H,3-6,11-13H2,1-2H3,(H,24,26)(H,21,22,23)
InChIKeyFXXPKHULPJHOMV-UHFFFAOYSA-N
MW417.54 g/mol
LogP2.71
Rot. Bonds8

About 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)butanamide

4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)butanamide (PubChem CID 108800741) has the molecular formula C20H27N5O3S and a molecular weight of 417.54 g/mol. Its IUPAC name is 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)butanamide.

Molecular Properties

Compound Name4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)butanamide
PubChem CID108800741
Molecular FormulaC20H27N5O3S
Molecular Weight417.54 g/mol
Exact Mass417.18
IUPAC Name4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)butanamide
SMILESCc1cc(C)nc(NCCCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)n1
InChIInChI=1S/C20H27N5O3S/c1-15-14-16(2)23-20(22-15)21-11-5-6-19(26)24-17-7-9-18(10-8-17)29(27,28)25-12-3-4-13-25/h7-10,14H,3-6,11-13H2,1-2H3,(H,24,26)(H,21,22,23)
InChIKeyFXXPKHULPJHOMV-UHFFFAOYSA-N
XLogP2.71
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 52.71
H-Bond Donors ≤ 52
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-morpholin-4-ylsulfonylphenyl)butanamide
CID 108800691
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(4-sulfamoylphenyl)butanamide
CID 108787748
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 108807916
N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(3,5-dimethylpyrazol-1-yl)propanamide
CID 30659870
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]hexanamide
CID 4180072
4-methoxy-N-[4-oxo-4-(4-piperidin-1-ylsulfonylanilino)butyl]benzamide
CID 55624016
4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobutanoate
CID 6968365
methyl 3-oxo-3-(4-pyrrolidin-1-ylsulfonylanilino)propanoate
CID 28637929
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4,6-dimethylpyrimidin-2-yl)amino]butanamide
CID 108800716
methyl 4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobutanoate
CID 650944
2-[4-(azepan-1-ylsulfonyl)anilino]-N-(4-methylphenyl)acetamide
CID 31054307
3-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]benzoic acid
CID 108787702

Frequently Asked Questions

What is the IUPAC name of 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)butanamide?
The IUPAC name of 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)butanamide (CID 108800741) is 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)butanamide.
What is the SMILES notation for 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)butanamide?
The canonical SMILES for 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)butanamide is Cc1cc(C)nc(NCCCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)n1.
What is the InChIKey of 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)butanamide?
The InChIKey is FXXPKHULPJHOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3S/c1-15-14-16(2)23-20(22-15)21-11-5-6-19(26)24-17-7-9-18(10-8-17)29(27,28)25-12-3-4-13-25/h7-10,14H,3-6,11-13H2,1-2H3,(H,24,26)(H,21,22,23).
What are the key properties of 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)butanamide?
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)butanamide has a molecular weight of 417.54 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 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-pyrrolidin-1-ylsulfonylphenyl)butanamide is sourced from PubChem (CID 108800741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).