N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-2-propylsulfanylpyrimidine-4-carboxamide

C23H30ClN3O3S2 — CID 40870863

IUPACN-[(4-tert-butylphenyl)methyl]-5-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-2-propylsulfanylpyrimidine-4-carboxamide
SMILESCCCSc1ncc(Cl)c(C(=O)N(Cc2ccc(C(C)(C)C)cc2)[C@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C23H30ClN3O3S2/c1-5-11-31-22-25-13-19(24)20(26-22)21(28)27(18-10-12-32(29,30)15-18)14-16-6-8-17(9-7-16)23(2,3)4/h6-9,13,18H,5,10-12,14-15H2,1-4H3/t18-/m0/s1
InChIKeyZPDPLIJDCWYRJP-SFHVURJKSA-N
MW496.10 g/mol
LogP4.76
Rot. Bonds7

About N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-2-propylsulfanylpyrimidine-4-carboxamide

N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-2-propylsulfanylpyrimidine-4-carboxamide (PubChem CID 40870863) has the molecular formula C23H30ClN3O3S2 and a molecular weight of 496.10 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-2-propylsulfanylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-5-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-2-propylsulfanylpyrimidine-4-carboxamide
PubChem CID40870863
Molecular FormulaC23H30ClN3O3S2
Molecular Weight496.10 g/mol
Exact Mass495.14
IUPAC NameN-[(4-tert-butylphenyl)methyl]-5-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-2-propylsulfanylpyrimidine-4-carboxamide
SMILESCCCSc1ncc(Cl)c(C(=O)N(Cc2ccc(C(C)(C)C)cc2)[C@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C23H30ClN3O3S2/c1-5-11-31-22-25-13-19(24)20(26-22)21(28)27(18-10-12-32(29,30)15-18)14-16-6-8-17(9-7-16)23(2,3)4/h6-9,13,18H,5,10-12,14-15H2,1-4H3/t18-/m0/s1
InChIKeyZPDPLIJDCWYRJP-SFHVURJKSA-N
XLogP4.76
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.10
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-propylsulfanylpyrimidine-4-carboxamide
CID 40775882
5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-propoxyphenyl)methyl]-2-propylsulfanylpyrimidine-4-carboxamide
CID 40871721
N-[(4-tert-butylphenyl)methyl]-5-chloro-N-(1,1-dioxothiolan-3-yl)-2-propylsulfonylpyrimidine-4-carboxamide
CID 18880155
5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-2-ethylsulfanylpyrimidine-4-carboxamide
CID 40850653
N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylsulfonylpyrimidine-4-carboxamide
CID 27316479
5-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 41057621
5-chloro-N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide
CID 19119450
5-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]-2-propan-2-ylsulfanylpyrimidine-4-carboxamide
CID 40871793
5-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-propan-2-ylsulfanylpyrimidine-4-carboxamide
CID 40776182
N-benzyl-5-chloro-N-(1,1-dioxothiolan-3-yl)-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide
CID 19119581
5-bromo-N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-2-ethylsulfanylpyrimidine-4-carboxamide
CID 43843027
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 N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-2-propylsulfanylpyrimidine-4-carboxamide?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-2-propylsulfanylpyrimidine-4-carboxamide (CID 40870863) is N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-2-propylsulfanylpyrimidine-4-carboxamide.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-2-propylsulfanylpyrimidine-4-carboxamide?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-2-propylsulfanylpyrimidine-4-carboxamide is CCCSc1ncc(Cl)c(C(=O)N(Cc2ccc(C(C)(C)C)cc2)[C@H]2CCS(=O)(=O)C2)n1.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-2-propylsulfanylpyrimidine-4-carboxamide?
The InChIKey is ZPDPLIJDCWYRJP-SFHVURJKSA-N. The full InChI is InChI=1S/C23H30ClN3O3S2/c1-5-11-31-22-25-13-19(24)20(26-22)21(28)27(18-10-12-32(29,30)15-18)14-16-6-8-17(9-7-16)23(2,3)4/h6-9,13,18H,5,10-12,14-15H2,1-4H3/t18-/m0/s1.
What are the key properties of N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-2-propylsulfanylpyrimidine-4-carboxamide?
N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-2-propylsulfanylpyrimidine-4-carboxamide has a molecular weight of 496.10 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-2-propylsulfanylpyrimidine-4-carboxamide is sourced from PubChem (CID 40870863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).