N-(3,4-dimethylphenyl)-1-methyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-6-oxopyrimidine-5-carboxamide

C20H24N4O4S — CID 7217135

IUPACN-(3,4-dimethylphenyl)-1-methyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-6-oxopyrimidine-5-carboxamide
SMILESCc1ccc(NC(=O)c2cnc(SCC(=O)N3CCOCC3)n(C)c2=O)cc1C
InChIInChI=1S/C20H24N4O4S/c1-13-4-5-15(10-14(13)2)22-18(26)16-11-21-20(23(3)19(16)27)29-12-17(25)24-6-8-28-9-7-24/h4-5,10-11H,6-9,12H2,1-3H3,(H,22,26)
InChIKeyXQVVPIUBKICULU-UHFFFAOYSA-N
MW416.50 g/mol
LogP1.60
Rot. Bonds5

About N-(3,4-dimethylphenyl)-1-methyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-6-oxopyrimidine-5-carboxamide

N-(3,4-dimethylphenyl)-1-methyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-6-oxopyrimidine-5-carboxamide (PubChem CID 7217135) has the molecular formula C20H24N4O4S and a molecular weight of 416.50 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-1-methyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-6-oxopyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-1-methyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-6-oxopyrimidine-5-carboxamide
PubChem CID7217135
Molecular FormulaC20H24N4O4S
Molecular Weight416.50 g/mol
Exact Mass416.15
IUPAC NameN-(3,4-dimethylphenyl)-1-methyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-6-oxopyrimidine-5-carboxamide
SMILESCc1ccc(NC(=O)c2cnc(SCC(=O)N3CCOCC3)n(C)c2=O)cc1C
InChIInChI=1S/C20H24N4O4S/c1-13-4-5-15(10-14(13)2)22-18(26)16-11-21-20(23(3)19(16)27)29-12-17(25)24-6-8-28-9-7-24/h4-5,10-11H,6-9,12H2,1-3H3,(H,22,26)
InChIKeyXQVVPIUBKICULU-UHFFFAOYSA-N
XLogP1.60
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-1-methyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-6-oxopyrimidine-5-carboxamide?
The IUPAC name of N-(3,4-dimethylphenyl)-1-methyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-6-oxopyrimidine-5-carboxamide (CID 7217135) is N-(3,4-dimethylphenyl)-1-methyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-6-oxopyrimidine-5-carboxamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-1-methyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-6-oxopyrimidine-5-carboxamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-1-methyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-6-oxopyrimidine-5-carboxamide is Cc1ccc(NC(=O)c2cnc(SCC(=O)N3CCOCC3)n(C)c2=O)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-1-methyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-6-oxopyrimidine-5-carboxamide?
The InChIKey is XQVVPIUBKICULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4S/c1-13-4-5-15(10-14(13)2)22-18(26)16-11-21-20(23(3)19(16)27)29-12-17(25)24-6-8-28-9-7-24/h4-5,10-11H,6-9,12H2,1-3H3,(H,22,26).
What are the key properties of N-(3,4-dimethylphenyl)-1-methyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-6-oxopyrimidine-5-carboxamide?
N-(3,4-dimethylphenyl)-1-methyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-6-oxopyrimidine-5-carboxamide has a molecular weight of 416.50 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-1-methyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-6-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 7217135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).