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

C20H24N4O4S — CID 18572156

IUPAC1-methyl-N-(4-methylphenyl)-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylpyrimidine-5-carboxamide
SMILESCc1ccc(NC(=O)c2cnc(SCC(=O)NCC3CCCO3)n(C)c2=O)cc1
InChIInChI=1S/C20H24N4O4S/c1-13-5-7-14(8-6-13)23-18(26)16-11-22-20(24(2)19(16)27)29-12-17(25)21-10-15-4-3-9-28-15/h5-8,11,15H,3-4,9-10,12H2,1-2H3,(H,21,25)(H,23,26)
InChIKeyDAIPDOXLWBVQHX-UHFFFAOYSA-N
MW416.50 g/mol
LogP1.73
Rot. Bonds7

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

1-methyl-N-(4-methylphenyl)-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylpyrimidine-5-carboxamide (PubChem CID 18572156) has the molecular formula C20H24N4O4S and a molecular weight of 416.50 g/mol. Its IUPAC name is 1-methyl-N-(4-methylphenyl)-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name1-methyl-N-(4-methylphenyl)-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylpyrimidine-5-carboxamide
PubChem CID18572156
Molecular FormulaC20H24N4O4S
Molecular Weight416.50 g/mol
Exact Mass416.15
IUPAC Name1-methyl-N-(4-methylphenyl)-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylpyrimidine-5-carboxamide
SMILESCc1ccc(NC(=O)c2cnc(SCC(=O)NCC3CCCO3)n(C)c2=O)cc1
InChIInChI=1S/C20H24N4O4S/c1-13-5-7-14(8-6-13)23-18(26)16-11-22-20(24(2)19(16)27)29-12-17(25)21-10-15-4-3-9-28-15/h5-8,11,15H,3-4,9-10,12H2,1-2H3,(H,21,25)(H,23,26)
InChIKeyDAIPDOXLWBVQHX-UHFFFAOYSA-N
XLogP1.73
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-(4-methylphenyl)-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylpyrimidine-5-carboxamide?
The IUPAC name of 1-methyl-N-(4-methylphenyl)-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylpyrimidine-5-carboxamide (CID 18572156) is 1-methyl-N-(4-methylphenyl)-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylpyrimidine-5-carboxamide.
What is the SMILES notation for 1-methyl-N-(4-methylphenyl)-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylpyrimidine-5-carboxamide?
The canonical SMILES for 1-methyl-N-(4-methylphenyl)-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)cc1.
What is the InChIKey of 1-methyl-N-(4-methylphenyl)-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylpyrimidine-5-carboxamide?
The InChIKey is DAIPDOXLWBVQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4S/c1-13-5-7-14(8-6-13)23-18(26)16-11-22-20(24(2)19(16)27)29-12-17(25)21-10-15-4-3-9-28-15/h5-8,11,15H,3-4,9-10,12H2,1-2H3,(H,21,25)(H,23,26).
What are the key properties of 1-methyl-N-(4-methylphenyl)-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylpyrimidine-5-carboxamide?
1-methyl-N-(4-methylphenyl)-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylpyrimidine-5-carboxamide has a molecular weight of 416.50 g/mol, XLogP of 1.73, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-(4-methylphenyl)-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylpyrimidine-5-carboxamide is sourced from PubChem (CID 18572156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).