5-chloro-N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide

C24H23Cl2N3O3S2 — CID 19119450

IUPAC5-chloro-N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide
SMILESCc1ccccc1CSc1ncc(Cl)c(C(=O)N(Cc2ccc(Cl)cc2)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C24H23Cl2N3O3S2/c1-16-4-2-3-5-18(16)14-33-24-27-12-21(26)22(28-24)23(30)29(20-10-11-34(31,32)15-20)13-17-6-8-19(25)9-7-17/h2-9,12,20H,10-11,13-15H2,1H3
InChIKeyLPOCDBYCARZQGL-UHFFFAOYSA-N
MW536.51 g/mol
LogP5.21
Rot. Bonds7

About 5-chloro-N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide

5-chloro-N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide (PubChem CID 19119450) has the molecular formula C24H23Cl2N3O3S2 and a molecular weight of 536.51 g/mol. Its IUPAC name is 5-chloro-N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide
PubChem CID19119450
Molecular FormulaC24H23Cl2N3O3S2
Molecular Weight536.51 g/mol
Exact Mass535.06
IUPAC Name5-chloro-N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide
SMILESCc1ccccc1CSc1ncc(Cl)c(C(=O)N(Cc2ccc(Cl)cc2)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C24H23Cl2N3O3S2/c1-16-4-2-3-5-18(16)14-33-24-27-12-21(26)22(28-24)23(30)29(20-10-11-34(31,32)15-20)13-17-6-8-19(25)9-7-17/h2-9,12,20H,10-11,13-15H2,1H3
InChIKeyLPOCDBYCARZQGL-UHFFFAOYSA-N
XLogP5.21
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.51
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-5-chloro-N-(1,1-dioxothiolan-3-yl)-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide
CID 19119581
5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-2-ethylsulfanylpyrimidine-4-carboxamide
CID 40850653
5-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-propylsulfanylpyrimidine-4-carboxamide
CID 40775882
N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-2-propylsulfanylpyrimidine-4-carboxamide
CID 40870863
5-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 41057621
2-benzylsulfanyl-5-chloro-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)pyrimidine-4-carboxamide
CID 2979749
5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-propoxyphenyl)methyl]-2-propylsulfanylpyrimidine-4-carboxamide
CID 40871721
5-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-propan-2-ylsulfanylpyrimidine-4-carboxamide
CID 40776182
5-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]-2-propan-2-ylsulfanylpyrimidine-4-carboxamide
CID 40871793
N-benzyl-5-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylsulfonylpyrimidine-4-carboxamide
CID 27317101
5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-2-methylsulfanyl-N-(thiophen-2-ylmethyl)pyrimidine-4-carboxamide
CID 40850586
5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-2-methylsulfonylpyrimidine-4-carboxamide
CID 41201781

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide (CID 19119450) is 5-chloro-N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide is Cc1ccccc1CSc1ncc(Cl)c(C(=O)N(Cc2ccc(Cl)cc2)C2CCS(=O)(=O)C2)n1.
What is the InChIKey of 5-chloro-N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide?
The InChIKey is LPOCDBYCARZQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2N3O3S2/c1-16-4-2-3-5-18(16)14-33-24-27-12-21(26)22(28-24)23(30)29(20-10-11-34(31,32)15-20)13-17-6-8-19(25)9-7-17/h2-9,12,20H,10-11,13-15H2,1H3.
What are the key properties of 5-chloro-N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide?
5-chloro-N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide has a molecular weight of 536.51 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 19119450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).