N-(4-chlorophenyl)-1-methyl-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylpyrimidine-5-carboxamide

C19H21ClN4O4S — CID 18572151

IUPACN-(4-chlorophenyl)-1-methyl-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylpyrimidine-5-carboxamide
SMILESCn1c(SCC(=O)NCC2CCCO2)ncc(C(=O)Nc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C19H21ClN4O4S/c1-24-18(27)15(17(26)23-13-6-4-12(20)5-7-13)10-22-19(24)29-11-16(25)21-9-14-3-2-8-28-14/h4-7,10,14H,2-3,8-9,11H2,1H3,(H,21,25)(H,23,26)
InChIKeySFLVJCDNCVMGFN-UHFFFAOYSA-N
MW436.92 g/mol
LogP2.07
Rot. Bonds7

About N-(4-chlorophenyl)-1-methyl-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylpyrimidine-5-carboxamide

N-(4-chlorophenyl)-1-methyl-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylpyrimidine-5-carboxamide (PubChem CID 18572151) has the molecular formula C19H21ClN4O4S and a molecular weight of 436.92 g/mol. Its IUPAC name is N-(4-chlorophenyl)-1-methyl-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-1-methyl-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylpyrimidine-5-carboxamide
PubChem CID18572151
Molecular FormulaC19H21ClN4O4S
Molecular Weight436.92 g/mol
Exact Mass436.10
IUPAC NameN-(4-chlorophenyl)-1-methyl-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylpyrimidine-5-carboxamide
SMILESCn1c(SCC(=O)NCC2CCCO2)ncc(C(=O)Nc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C19H21ClN4O4S/c1-24-18(27)15(17(26)23-13-6-4-12(20)5-7-13)10-22-19(24)29-11-16(25)21-9-14-3-2-8-28-14/h4-7,10,14H,2-3,8-9,11H2,1H3,(H,21,25)(H,23,26)
InChIKeySFLVJCDNCVMGFN-UHFFFAOYSA-N
XLogP2.07
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.92
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 3236172
1-methyl-6-oxo-2-((2-oxo-2-(((tetrahydrofuran-2-yl)methyl)amino)ethyl)thio)-N-phenyl-1,6-dihydropyrimidine-5-carboxamide
CID 16832360
N-(4-fluorophenyl)-1-methyl-6-oxo-2-((2-oxo-2-(((tetrahydrofuran-2-yl)methyl)amino)ethyl)thio)-1,6-dihydropyrimidine-5-carboxamide
CID 18572147
1-methyl-6-oxo-2-((2-oxo-2-(((tetrahydrofuran-2-yl)methyl)amino)ethyl)thio)-N-(p-tolyl)-1,6-dihydropyrimidine-5-carboxamide
CID 18572156
2-((2-((4-acetamidophenyl)amino)-2-oxoethyl)thio)-N-(4-chlorophenyl)-1-methyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide
CID 18572149
N-(3,4-dimethylphenyl)-1-methyl-6-oxo-2-((2-oxo-2-(((tetrahydrofuran-2-yl)methyl)amino)ethyl)thio)-1,6-dihydropyrimidine-5-carboxamide
CID 18572177
N-(4-chlorophenyl)-5-oxo-3,5-dihydro-2H-thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 4123387
N-(4-fluorophenyl)-1-methyl-6-oxo-2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanylpyrimidine-5-carboxamide
CID 7217094
N-(4-fluorophenyl)-1-methyl-6-oxo-2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanylpyrimidine-5-carboxamide
CID 7217095
N-(4-chlorophenyl)-5-oxo-5H-thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 5161845
N-(4-chlorophenyl)-1-methyl-6-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylpyrimidine-5-carboxamide
CID 7217099
N-(4-chlorophenyl)-2-[6-[(2S)-1-methoxypropan-2-yl]-2-methylsulfanyl-4,7-dioxo-5H-pyrrolo[3,4-d]pyrimidin-1-yl]acetamide
CID 175533235

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-1-methyl-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylpyrimidine-5-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-1-methyl-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylpyrimidine-5-carboxamide (CID 18572151) is N-(4-chlorophenyl)-1-methyl-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylpyrimidine-5-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-1-methyl-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylpyrimidine-5-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-1-methyl-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylpyrimidine-5-carboxamide is Cn1c(SCC(=O)NCC2CCCO2)ncc(C(=O)Nc2ccc(Cl)cc2)c1=O.
What is the InChIKey of N-(4-chlorophenyl)-1-methyl-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylpyrimidine-5-carboxamide?
The InChIKey is SFLVJCDNCVMGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O4S/c1-24-18(27)15(17(26)23-13-6-4-12(20)5-7-13)10-22-19(24)29-11-16(25)21-9-14-3-2-8-28-14/h4-7,10,14H,2-3,8-9,11H2,1H3,(H,21,25)(H,23,26).
What are the key properties of N-(4-chlorophenyl)-1-methyl-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylpyrimidine-5-carboxamide?
N-(4-chlorophenyl)-1-methyl-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylpyrimidine-5-carboxamide has a molecular weight of 436.92 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-1-methyl-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylpyrimidine-5-carboxamide is sourced from PubChem (CID 18572151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).