N-[4-(diethylamino)-2-methylphenyl]-N-methyl-5-pyrimidin-2-ylsulfonylpent-2-ynamide

C21H26N4O3S — CID 142101977

IUPACN-[4-(diethylamino)-2-methylphenyl]-N-methyl-5-pyrimidin-2-ylsulfonylpent-2-ynamide
SMILESCCN(CC)c1ccc(N(C)C(=O)C#CCCS(=O)(=O)c2ncccn2)c(C)c1
InChIInChI=1S/C21H26N4O3S/c1-5-25(6-2)18-11-12-19(17(3)16-18)24(4)20(26)10-7-8-15-29(27,28)21-22-13-9-14-23-21/h9,11-14,16H,5-6,8,15H2,1-4H3
InChIKeySBMOKOUPURLRTR-UHFFFAOYSA-N
MW414.53 g/mol
LogP2.46
Rot. Bonds7

About N-[4-(diethylamino)-2-methylphenyl]-N-methyl-5-pyrimidin-2-ylsulfonylpent-2-ynamide

N-[4-(diethylamino)-2-methylphenyl]-N-methyl-5-pyrimidin-2-ylsulfonylpent-2-ynamide (PubChem CID 142101977) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is N-[4-(diethylamino)-2-methylphenyl]-N-methyl-5-pyrimidin-2-ylsulfonylpent-2-ynamide.

Molecular Properties

Compound NameN-[4-(diethylamino)-2-methylphenyl]-N-methyl-5-pyrimidin-2-ylsulfonylpent-2-ynamide
PubChem CID142101977
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC NameN-[4-(diethylamino)-2-methylphenyl]-N-methyl-5-pyrimidin-2-ylsulfonylpent-2-ynamide
SMILESCCN(CC)c1ccc(N(C)C(=O)C#CCCS(=O)(=O)c2ncccn2)c(C)c1
InChIInChI=1S/C21H26N4O3S/c1-5-25(6-2)18-11-12-19(17(3)16-18)24(4)20(26)10-7-8-15-29(27,28)21-22-13-9-14-23-21/h9,11-14,16H,5-6,8,15H2,1-4H3
InChIKeySBMOKOUPURLRTR-UHFFFAOYSA-N
XLogP2.46
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[4-(diethylamino)-2-methylphenyl]-N-methyl-5-pyrimidin-2-ylsulfonylpent-2-ynamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-N-ethyl-1-N,2-dimethyl-4-N-propyl-1-N-(5-pyridin-2-ylsulfonylpent-2-ynyl)benzene-1,4-diamine;methoxymethane
CID 142102070
2-pyridin-2-ylsulfonylethyl N-[4-(diethylamino)-2-methylphenyl]-N-(methylideneamino)carbamate
CID 142102040
2-[4-(diethylamino)-2-methyl-N-methylsulfonylanilino]-N-(2-methylpropyl)acetamide
CID 113157055
1,1-bis[4-(diethylamino)-2-methylphenyl]-3-(4-methylphenyl)sulfonylurea
CID 54469890
N,N-diethyl-3-methyl-4-prop-2-ynylsulfonylaniline
CID 82368797
3-[N-acetyl-4-(diethylamino)-2-methylanilino]-N-benzyl-N-methylpropanamide
CID 113134517
N-cyclopentyl-2-[4-(diethylamino)-2-methyl-N-methylsulfonylanilino]acetamide
CID 113157058
2-[N-acetyl-4-(diethylamino)-2-methylanilino]-N-(2,6-difluorophenyl)acetamide
CID 113180493
2-[N-acetyl-4-(diethylamino)-2-methylanilino]-N-ethyl-N-(3-methylphenyl)acetamide
CID 113180492
N-[4-(diethylamino)-2-methylphenyl]-3-(2,6-dimethylphenyl)sulfonylpropanamide
CID 56603891
2-[N-acetyl-4-(diethylamino)-2-methylanilino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 113180495
N-[4-(diethylamino)-2-methylphenyl]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide
CID 113157066

Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylamino)-2-methylphenyl]-N-methyl-5-pyrimidin-2-ylsulfonylpent-2-ynamide?
The IUPAC name of N-[4-(diethylamino)-2-methylphenyl]-N-methyl-5-pyrimidin-2-ylsulfonylpent-2-ynamide (CID 142101977) is N-[4-(diethylamino)-2-methylphenyl]-N-methyl-5-pyrimidin-2-ylsulfonylpent-2-ynamide.
What is the SMILES notation for N-[4-(diethylamino)-2-methylphenyl]-N-methyl-5-pyrimidin-2-ylsulfonylpent-2-ynamide?
The canonical SMILES for N-[4-(diethylamino)-2-methylphenyl]-N-methyl-5-pyrimidin-2-ylsulfonylpent-2-ynamide is CCN(CC)c1ccc(N(C)C(=O)C#CCCS(=O)(=O)c2ncccn2)c(C)c1.
What is the InChIKey of N-[4-(diethylamino)-2-methylphenyl]-N-methyl-5-pyrimidin-2-ylsulfonylpent-2-ynamide?
The InChIKey is SBMOKOUPURLRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-5-25(6-2)18-11-12-19(17(3)16-18)24(4)20(26)10-7-8-15-29(27,28)21-22-13-9-14-23-21/h9,11-14,16H,5-6,8,15H2,1-4H3.
What are the key properties of N-[4-(diethylamino)-2-methylphenyl]-N-methyl-5-pyrimidin-2-ylsulfonylpent-2-ynamide?
N-[4-(diethylamino)-2-methylphenyl]-N-methyl-5-pyrimidin-2-ylsulfonylpent-2-ynamide has a molecular weight of 414.53 g/mol, XLogP of 2.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylamino)-2-methylphenyl]-N-methyl-5-pyrimidin-2-ylsulfonylpent-2-ynamide is sourced from PubChem (CID 142101977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).