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

C24H24ClN3O3S2 — CID 19119581

IUPACN-benzyl-5-chloro-N-(1,1-dioxothiolan-3-yl)-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide
SMILESCc1cccc(CSc2ncc(Cl)c(C(=O)N(Cc3ccccc3)C3CCS(=O)(=O)C3)n2)c1
InChIInChI=1S/C24H24ClN3O3S2/c1-17-6-5-9-19(12-17)15-32-24-26-13-21(25)22(27-24)23(29)28(14-18-7-3-2-4-8-18)20-10-11-33(30,31)16-20/h2-9,12-13,20H,10-11,14-16H2,1H3
InChIKeySNCHHAMNDKKPOL-UHFFFAOYSA-N
MW502.06 g/mol
LogP4.56
Rot. Bonds7

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

N-benzyl-5-chloro-N-(1,1-dioxothiolan-3-yl)-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide (PubChem CID 19119581) has the molecular formula C24H24ClN3O3S2 and a molecular weight of 502.06 g/mol. Its IUPAC name is N-benzyl-5-chloro-N-(1,1-dioxothiolan-3-yl)-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-chloro-N-(1,1-dioxothiolan-3-yl)-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide
PubChem CID19119581
Molecular FormulaC24H24ClN3O3S2
Molecular Weight502.06 g/mol
Exact Mass501.09
IUPAC NameN-benzyl-5-chloro-N-(1,1-dioxothiolan-3-yl)-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide
SMILESCc1cccc(CSc2ncc(Cl)c(C(=O)N(Cc3ccccc3)C3CCS(=O)(=O)C3)n2)c1
InChIInChI=1S/C24H24ClN3O3S2/c1-17-6-5-9-19(12-17)15-32-24-26-13-21(25)22(27-24)23(29)28(14-18-7-3-2-4-8-18)20-10-11-33(30,31)16-20/h2-9,12-13,20H,10-11,14-16H2,1H3
InChIKeySNCHHAMNDKKPOL-UHFFFAOYSA-N
XLogP4.56
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.06
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide
CID 19119450
2-benzylsulfanyl-5-chloro-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)pyrimidine-4-carboxamide
CID 2979749
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]-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
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
5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-2-methylsulfanyl-N-(thiophen-2-ylmethyl)pyrimidine-4-carboxamide
CID 40850586
2-[[5-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carbonyl]amino]acetic acid
CID 51065004

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-chloro-N-(1,1-dioxothiolan-3-yl)-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide?
The IUPAC name of N-benzyl-5-chloro-N-(1,1-dioxothiolan-3-yl)-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide (CID 19119581) is N-benzyl-5-chloro-N-(1,1-dioxothiolan-3-yl)-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide.
What is the SMILES notation for N-benzyl-5-chloro-N-(1,1-dioxothiolan-3-yl)-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide?
The canonical SMILES for N-benzyl-5-chloro-N-(1,1-dioxothiolan-3-yl)-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide is Cc1cccc(CSc2ncc(Cl)c(C(=O)N(Cc3ccccc3)C3CCS(=O)(=O)C3)n2)c1.
What is the InChIKey of N-benzyl-5-chloro-N-(1,1-dioxothiolan-3-yl)-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide?
The InChIKey is SNCHHAMNDKKPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O3S2/c1-17-6-5-9-19(12-17)15-32-24-26-13-21(25)22(27-24)23(29)28(14-18-7-3-2-4-8-18)20-10-11-33(30,31)16-20/h2-9,12-13,20H,10-11,14-16H2,1H3.
What are the key properties of N-benzyl-5-chloro-N-(1,1-dioxothiolan-3-yl)-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide?
N-benzyl-5-chloro-N-(1,1-dioxothiolan-3-yl)-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide has a molecular weight of 502.06 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-chloro-N-(1,1-dioxothiolan-3-yl)-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 19119581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).