5-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-ethylsulfanylpyrimidine-4-carboxamide

C20H25ClN4O3S2 — CID 2984398

IUPAC5-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-ethylsulfanylpyrimidine-4-carboxamide
SMILESCCSc1ncc(Cl)c(C(=O)N(Cc2ccc(N(C)C)cc2)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C20H25ClN4O3S2/c1-4-29-20-22-11-17(21)18(23-20)19(26)25(16-9-10-30(27,28)13-16)12-14-5-7-15(8-6-14)24(2)3/h5-8,11,16H,4,9-10,12-13H2,1-3H3
InChIKeyUBQBAURJAMTQHI-UHFFFAOYSA-N
MW469.03 g/mol
LogP3.14
Rot. Bonds7

About 5-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-ethylsulfanylpyrimidine-4-carboxamide

5-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-ethylsulfanylpyrimidine-4-carboxamide (PubChem CID 2984398) has the molecular formula C20H25ClN4O3S2 and a molecular weight of 469.03 g/mol. Its IUPAC name is 5-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-ethylsulfanylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-ethylsulfanylpyrimidine-4-carboxamide
PubChem CID2984398
Molecular FormulaC20H25ClN4O3S2
Molecular Weight469.03 g/mol
Exact Mass468.11
IUPAC Name5-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-ethylsulfanylpyrimidine-4-carboxamide
SMILESCCSc1ncc(Cl)c(C(=O)N(Cc2ccc(N(C)C)cc2)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C20H25ClN4O3S2/c1-4-29-20-22-11-17(21)18(23-20)19(26)25(16-9-10-30(27,28)13-16)12-14-5-7-15(8-6-14)24(2)3/h5-8,11,16H,4,9-10,12-13H2,1-3H3
InChIKeyUBQBAURJAMTQHI-UHFFFAOYSA-N
XLogP3.14
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.03
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-(2-methylphenyl)-2-(methylsulfanyl)pyrimidine-4-carboxamide
CID 16435679
LON-WEI-ff7b210a-4
CID 24245912
5-chloro-N-(3-methylphenyl)-2-(methylsulfanyl)pyrimidine-4-carboxamide
CID 1258492
5-chloro-N-(2-methylphenyl)-2-(methylsulfonyl)pyrimidine-4-carboxamide
CID 2985226
5-chloro-N-(3-methylphenyl)-2-(methylsulfonyl)pyrimidine-4-carboxamide
CID 2987632
5-Chloro-2-(methylsulfonyl)pyrimidin-4-yl 4-(3-chlorophenyl)piperazinyl ketone
CID 2989841
N-benzyl-5-chloro-2-(ethylsulfonyl)pyrimidine-4-carboxamide
CID 16012842
[5-Chloro-2-(ethylsulfonyl)pyrimidin-4-yl][4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 16012844
5-chloro-N-{4-[(4-methylpiperidin-1-yl)sulfonyl]phenyl}-2-(methylsulfanyl)pyrimidine-4-carboxamide
CID 16012955
5-chloro-N-{4-[(3-methylpiperidin-1-yl)sulfonyl]phenyl}-2-(methylsulfanyl)pyrimidine-4-carboxamide
CID 16012974
5-chloro-N-{4-[(2-ethylpiperidin-1-yl)sulfonyl]phenyl}-2-(ethylsulfanyl)pyrimidine-4-carboxamide
CID 16013068
5-chloro-2-(ethylsulfanyl)-N-{4-[methyl(phenyl)sulfamoyl]phenyl}pyrimidine-4-carboxamide
CID 16013069

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-ethylsulfanylpyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-ethylsulfanylpyrimidine-4-carboxamide (CID 2984398) is 5-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-ethylsulfanylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-ethylsulfanylpyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-ethylsulfanylpyrimidine-4-carboxamide is CCSc1ncc(Cl)c(C(=O)N(Cc2ccc(N(C)C)cc2)C2CCS(=O)(=O)C2)n1.
What is the InChIKey of 5-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-ethylsulfanylpyrimidine-4-carboxamide?
The InChIKey is UBQBAURJAMTQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O3S2/c1-4-29-20-22-11-17(21)18(23-20)19(26)25(16-9-10-30(27,28)13-16)12-14-5-7-15(8-6-14)24(2)3/h5-8,11,16H,4,9-10,12-13H2,1-3H3.
What are the key properties of 5-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-ethylsulfanylpyrimidine-4-carboxamide?
5-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-ethylsulfanylpyrimidine-4-carboxamide has a molecular weight of 469.03 g/mol, XLogP of 3.14, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-ethylsulfanylpyrimidine-4-carboxamide is sourced from PubChem (CID 2984398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).