N-(3,4-dimethylphenyl)-1-methyl-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylpyrimidine-5-carboxamide

C21H26N4O4S — CID 18572177

IUPACN-(3,4-dimethylphenyl)-1-methyl-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylpyrimidine-5-carboxamide
SMILESCc1ccc(NC(=O)c2cnc(SCC(=O)NCC3CCCO3)n(C)c2=O)cc1C
InChIInChI=1S/C21H26N4O4S/c1-13-6-7-15(9-14(13)2)24-19(27)17-11-23-21(25(3)20(17)28)30-12-18(26)22-10-16-5-4-8-29-16/h6-7,9,11,16H,4-5,8,10,12H2,1-3H3,(H,22,26)(H,24,27)
InChIKeyWJIDFEFYOGJOKU-UHFFFAOYSA-N
MW430.53 g/mol
LogP2.04
Rot. Bonds7

About N-(3,4-dimethylphenyl)-1-methyl-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylpyrimidine-5-carboxamide

N-(3,4-dimethylphenyl)-1-methyl-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylpyrimidine-5-carboxamide (PubChem CID 18572177) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-1-methyl-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-1-methyl-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylpyrimidine-5-carboxamide
PubChem CID18572177
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC NameN-(3,4-dimethylphenyl)-1-methyl-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylpyrimidine-5-carboxamide
SMILESCc1ccc(NC(=O)c2cnc(SCC(=O)NCC3CCCO3)n(C)c2=O)cc1C
InChIInChI=1S/C21H26N4O4S/c1-13-6-7-15(9-14(13)2)24-19(27)17-11-23-21(25(3)20(17)28)30-12-18(26)22-10-16-5-4-8-29-16/h6-7,9,11,16H,4-5,8,10,12H2,1-3H3,(H,22,26)(H,24,27)
InChIKeyWJIDFEFYOGJOKU-UHFFFAOYSA-N
XLogP2.04
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(3,4-dimethylphenyl)-1-methyl-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylpyrimidine-5-carboxamide with MolForge

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Related Compounds

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
N-(4-chlorophenyl)-1-methyl-6-oxo-2-((2-oxo-2-(((tetrahydrofuran-2-yl)methyl)amino)ethyl)thio)-1,6-dihydropyrimidine-5-carboxamide
CID 18572151
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-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
CID 24980223
2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 3241698
N-(3,4-Dimethylphenyl)-1-methyl-2-{[2-(morpholin-4-YL)-2-oxoethyl]sulfanyl}-6-oxo-1,6-dihydropyrimidine-5-carboxamide
CID 7217135
4-[2-({[(4-Methylphenyl)carbamoyl]methyl}sulfanyl)-4-oxo-3,4-dihydroquinazolin-3-YL]-N-[(oxolan-2-YL)methyl]butanamide
CID 22589631
2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
CID 25163121
1-methyl-N-(4-methylphenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-6-oxopyrimidine-5-carboxamide
CID 7217106
2-((3-(3,5-dimethylphenyl)-6-methyl-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)-N-((tetrahydrofuran-2-yl)methyl)acetamide
CID 4139500
N-(3,4-dimethylphenyl)-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4880745

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-1-methyl-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylpyrimidine-5-carboxamide?
The IUPAC name of N-(3,4-dimethylphenyl)-1-methyl-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylpyrimidine-5-carboxamide (CID 18572177) is N-(3,4-dimethylphenyl)-1-methyl-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylpyrimidine-5-carboxamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-1-methyl-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylpyrimidine-5-carboxamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-1-methyl-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylpyrimidine-5-carboxamide is Cc1ccc(NC(=O)c2cnc(SCC(=O)NCC3CCCO3)n(C)c2=O)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-1-methyl-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylpyrimidine-5-carboxamide?
The InChIKey is WJIDFEFYOGJOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4S/c1-13-6-7-15(9-14(13)2)24-19(27)17-11-23-21(25(3)20(17)28)30-12-18(26)22-10-16-5-4-8-29-16/h6-7,9,11,16H,4-5,8,10,12H2,1-3H3,(H,22,26)(H,24,27).
What are the key properties of N-(3,4-dimethylphenyl)-1-methyl-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylpyrimidine-5-carboxamide?
N-(3,4-dimethylphenyl)-1-methyl-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylpyrimidine-5-carboxamide has a molecular weight of 430.53 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-1-methyl-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylpyrimidine-5-carboxamide is sourced from PubChem (CID 18572177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).