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

C20H24N4O5S — CID 16813558

IUPACN-(3-methoxyphenyl)-1-methyl-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylpyrimidine-5-carboxamide
SMILESCOc1cccc(NC(=O)c2cnc(SCC(=O)NCC3CCCO3)n(C)c2=O)c1
InChIInChI=1S/C20H24N4O5S/c1-24-19(27)16(18(26)23-13-5-3-6-14(9-13)28-2)11-22-20(24)30-12-17(25)21-10-15-7-4-8-29-15/h3,5-6,9,11,15H,4,7-8,10,12H2,1-2H3,(H,21,25)(H,23,26)
InChIKeyNDDIRDJWWNMGPF-UHFFFAOYSA-N
MW432.50 g/mol
LogP1.43
Rot. Bonds8

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

N-(3-methoxyphenyl)-1-methyl-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylpyrimidine-5-carboxamide (PubChem CID 16813558) has the molecular formula C20H24N4O5S and a molecular weight of 432.50 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-1-methyl-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-1-methyl-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylpyrimidine-5-carboxamide
PubChem CID16813558
Molecular FormulaC20H24N4O5S
Molecular Weight432.50 g/mol
Exact Mass432.15
IUPAC NameN-(3-methoxyphenyl)-1-methyl-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylpyrimidine-5-carboxamide
SMILESCOc1cccc(NC(=O)c2cnc(SCC(=O)NCC3CCCO3)n(C)c2=O)c1
InChIInChI=1S/C20H24N4O5S/c1-24-19(27)16(18(26)23-13-5-3-6-14(9-13)28-2)11-22-20(24)30-12-17(25)21-10-15-7-4-8-29-15/h3,5-6,9,11,15H,4,7-8,10,12H2,1-2H3,(H,21,25)(H,23,26)
InChIKeyNDDIRDJWWNMGPF-UHFFFAOYSA-N
XLogP1.43
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2,5-dimethoxyphenyl)-2-[4-hydroxy-1-(2-methylpropyl)-6-oxopyrimidin-2-yl]sulfanylacetamide
CID 135543449
N-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-5-oxo-3,5-dihydro-2H-thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 4130088
1-(3-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl N,N'-diethylimidothiocarbamate
CID 2857989
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 4047057
2-[[3-(4-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 4064749
N-(2,5-dimethoxyphenyl)-5-oxo-3,5-dihydro-2H-thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 4197070
N-(2,5-dimethoxyphenyl)-2-[(3-ethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 7475424
N-(3-Methoxyphenyl)-2-[({5-oxo-5H-[1,3]thiazolo[3,2-A]pyrimidin-7-YL}methyl)sulfanyl]acetamide
CID 8263975
2-{[3-(4-Ethoxyphenyl)-7-oxo-2-sulfanylidene-2H,3H,6H,7H-[1,3]thiazolo[4,5-D]pyrimidin-5-YL]sulfanyl}-N-[(oxolan-2-YL)methyl]acetamide
CID 135468406
N-(4-ethoxyphenyl)-3-methyl-5-oxo-5H-thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 4327076
N-(2-methoxyethyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2595562
1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl N,N'-diethylcarbamimidothioate
CID 2867425

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-1-methyl-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylpyrimidine-5-carboxamide?
The IUPAC name of N-(3-methoxyphenyl)-1-methyl-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylpyrimidine-5-carboxamide (CID 16813558) is N-(3-methoxyphenyl)-1-methyl-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylpyrimidine-5-carboxamide.
What is the SMILES notation for N-(3-methoxyphenyl)-1-methyl-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylpyrimidine-5-carboxamide?
The canonical SMILES for N-(3-methoxyphenyl)-1-methyl-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylpyrimidine-5-carboxamide is COc1cccc(NC(=O)c2cnc(SCC(=O)NCC3CCCO3)n(C)c2=O)c1.
What is the InChIKey of N-(3-methoxyphenyl)-1-methyl-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylpyrimidine-5-carboxamide?
The InChIKey is NDDIRDJWWNMGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5S/c1-24-19(27)16(18(26)23-13-5-3-6-14(9-13)28-2)11-22-20(24)30-12-17(25)21-10-15-7-4-8-29-15/h3,5-6,9,11,15H,4,7-8,10,12H2,1-2H3,(H,21,25)(H,23,26).
What are the key properties of N-(3-methoxyphenyl)-1-methyl-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylpyrimidine-5-carboxamide?
N-(3-methoxyphenyl)-1-methyl-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylpyrimidine-5-carboxamide has a molecular weight of 432.50 g/mol, XLogP of 1.43, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-1-methyl-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylpyrimidine-5-carboxamide is sourced from PubChem (CID 16813558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).