N-[(3-chloro-4-methylphenyl)methyl]-2-[2-(1,1-dioxothiazinan-2-yl)phenyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide

C24H25ClN4O5S — CID 54691445

IUPACN-[(3-chloro-4-methylphenyl)methyl]-2-[2-(1,1-dioxothiazinan-2-yl)phenyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
SMILESCc1ccc(CNC(=O)c2nc(-c3ccccc3N3CCCCS3(=O)=O)n(C)c(=O)c2O)cc1Cl
InChIInChI=1S/C24H25ClN4O5S/c1-15-9-10-16(13-18(15)25)14-26-23(31)20-21(30)24(32)28(2)22(27-20)17-7-3-4-8-19(17)29-11-5-6-12-35(29,33)34/h3-4,7-10,13,30H,5-6,11-12,14H2,1-2H3,(H,26,31)
InChIKeyDSLTWDRDULFHMN-UHFFFAOYSA-N
MW517.01 g/mol
LogP2.97
Rot. Bonds5

About N-[(3-chloro-4-methylphenyl)methyl]-2-[2-(1,1-dioxothiazinan-2-yl)phenyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide

N-[(3-chloro-4-methylphenyl)methyl]-2-[2-(1,1-dioxothiazinan-2-yl)phenyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide (PubChem CID 54691445) has the molecular formula C24H25ClN4O5S and a molecular weight of 517.01 g/mol. Its IUPAC name is N-[(3-chloro-4-methylphenyl)methyl]-2-[2-(1,1-dioxothiazinan-2-yl)phenyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-4-methylphenyl)methyl]-2-[2-(1,1-dioxothiazinan-2-yl)phenyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
PubChem CID54691445
Molecular FormulaC24H25ClN4O5S
Molecular Weight517.01 g/mol
Exact Mass516.12
IUPAC NameN-[(3-chloro-4-methylphenyl)methyl]-2-[2-(1,1-dioxothiazinan-2-yl)phenyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
SMILESCc1ccc(CNC(=O)c2nc(-c3ccccc3N3CCCCS3(=O)=O)n(C)c(=O)c2O)cc1Cl
InChIInChI=1S/C24H25ClN4O5S/c1-15-9-10-16(13-18(15)25)14-26-23(31)20-21(30)24(32)28(2)22(27-20)17-7-3-4-8-19(17)29-11-5-6-12-35(29,33)34/h3-4,7-10,13,30H,5-6,11-12,14H2,1-2H3,(H,26,31)
InChIKeyDSLTWDRDULFHMN-UHFFFAOYSA-N
XLogP2.97
TPSA121.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.01
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[2-(1,1-dioxothiazinan-2-yl)phenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-(oxolan-3-yl)pyrimidine-4-carboxamide
CID 54751383
5-(1,1-dioxothiazinan-2-yl)-8-hydroxy-N-(naphthalen-2-ylmethyl)pyrido[3,4-b]pyrazine-7-carboxamide
CID 135984742
N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-2-(2-methylphenyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 135601952
2-(1,1-dioxothiazinan-2-yl)-5-hydroxy-N-(iodomethyl)-1-methyl-6-oxopyrimidine-4-carboxamide
CID 142924320
3-(1,1-dioxothiazinan-2-yl)-4-methyl-N-[(4-methylphenyl)methyl]benzamide
CID 7686230
N-[(3,4-dichlorophenyl)methyl]-5-hydroxy-1-methyl-2-morpholin-4-yl-6-oxopyrimidine-4-carboxamide
CID 54682024
N-[[2-(1,1-dioxothiazinan-2-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,1'-cyclopentane]-2-carboxamide
CID 54683925
N-[(3,4-dimethylphenyl)methyl]-5-hydroxy-2-(4-methoxyphenyl)-1-methyl-6-oxopyrimidine-4-carboxamide
CID 54711752
N-[(3,4-dimethylphenyl)methyl]-5-hydroxy-1-methyl-6-oxo-2-pyridin-3-ylpyrimidine-4-carboxamide
CID 54679012
N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxo-9-phenyl-6,7-dihydropyrido[1,2-a]pyrimidine-2-carboxamide
CID 54683246
N'-[2-[(3-chloro-4-methylphenyl)methylcarbamoyl]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]-N,N,N'-trimethyloxamide
CID 59771064
N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-oxopyrimidine-4-carboxamide
CID 54712021

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methylphenyl)methyl]-2-[2-(1,1-dioxothiazinan-2-yl)phenyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide?
The IUPAC name of N-[(3-chloro-4-methylphenyl)methyl]-2-[2-(1,1-dioxothiazinan-2-yl)phenyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide (CID 54691445) is N-[(3-chloro-4-methylphenyl)methyl]-2-[2-(1,1-dioxothiazinan-2-yl)phenyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide.
What is the SMILES notation for N-[(3-chloro-4-methylphenyl)methyl]-2-[2-(1,1-dioxothiazinan-2-yl)phenyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide?
The canonical SMILES for N-[(3-chloro-4-methylphenyl)methyl]-2-[2-(1,1-dioxothiazinan-2-yl)phenyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide is Cc1ccc(CNC(=O)c2nc(-c3ccccc3N3CCCCS3(=O)=O)n(C)c(=O)c2O)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-methylphenyl)methyl]-2-[2-(1,1-dioxothiazinan-2-yl)phenyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide?
The InChIKey is DSLTWDRDULFHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O5S/c1-15-9-10-16(13-18(15)25)14-26-23(31)20-21(30)24(32)28(2)22(27-20)17-7-3-4-8-19(17)29-11-5-6-12-35(29,33)34/h3-4,7-10,13,30H,5-6,11-12,14H2,1-2H3,(H,26,31).
What are the key properties of N-[(3-chloro-4-methylphenyl)methyl]-2-[2-(1,1-dioxothiazinan-2-yl)phenyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide?
N-[(3-chloro-4-methylphenyl)methyl]-2-[2-(1,1-dioxothiazinan-2-yl)phenyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide has a molecular weight of 517.01 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methylphenyl)methyl]-2-[2-(1,1-dioxothiazinan-2-yl)phenyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide is sourced from PubChem (CID 54691445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).