2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)-1-methyl-6-oxopyrimidine-5-carboxamide

C20H23FN4O3S — CID 7217088

IUPAC2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)-1-methyl-6-oxopyrimidine-5-carboxamide
SMILESCn1c(SCC(=O)N2CCCCCC2)ncc(C(=O)Nc2ccc(F)cc2)c1=O
InChIInChI=1S/C20H23FN4O3S/c1-24-19(28)16(18(27)23-15-8-6-14(21)7-9-15)12-22-20(24)29-13-17(26)25-10-4-2-3-5-11-25/h6-9,12H,2-5,10-11,13H2,1H3,(H,23,27)
InChIKeyRVPFZBFULRTDBH-UHFFFAOYSA-N
MW418.49 g/mol
LogP2.67
Rot. Bonds5

About 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)-1-methyl-6-oxopyrimidine-5-carboxamide

2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)-1-methyl-6-oxopyrimidine-5-carboxamide (PubChem CID 7217088) has the molecular formula C20H23FN4O3S and a molecular weight of 418.49 g/mol. Its IUPAC name is 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)-1-methyl-6-oxopyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)-1-methyl-6-oxopyrimidine-5-carboxamide
PubChem CID7217088
Molecular FormulaC20H23FN4O3S
Molecular Weight418.49 g/mol
Exact Mass418.15
IUPAC Name2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)-1-methyl-6-oxopyrimidine-5-carboxamide
SMILESCn1c(SCC(=O)N2CCCCCC2)ncc(C(=O)Nc2ccc(F)cc2)c1=O
InChIInChI=1S/C20H23FN4O3S/c1-24-19(28)16(18(27)23-15-8-6-14(21)7-9-15)12-22-20(24)29-13-17(26)25-10-4-2-3-5-11-25/h6-9,12H,2-5,10-11,13H2,1H3,(H,23,27)
InChIKeyRVPFZBFULRTDBH-UHFFFAOYSA-N
XLogP2.67
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)-1-methyl-6-oxopyrimidine-5-carboxamide with MolForge

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Related Compounds

5H-Thiazolo(3,2-a)pyrimidine-6-carboxamide, 2,3-dihydro-5-oxo-N-(3-(trifluoromethyl)phenyl)-
CID 4123591
2-methyl-6-(4-phenylpiperazine-1-carbonyl)-5H-thiazolo[3,2-a]pyrimidin-5-one
CID 7177780
N-(2-methylpropyl)-2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]acetamide
CID 2342636
2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
CID 3236056
2-((3,6-dimethyl-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)-N-(4-fluorophenyl)acetamide
CID 3239552
5-oxo-N-(m-tolyl)-3,5-dihydro-2H-thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 3242567
N-cyclohexyl-5-oxo-N-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 3245630
N-(3-methylphenyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 3410516
N-butyl-5-oxo-N-phenyl-3,5-dihydro-2H-thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 4688002
5-oxo-N-phenyl-3,5-dihydro-2H-thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 5069368
N-(3-fluorophenyl)-2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide
CID 7256720
N-(3-Fluorophenyl)-5-oxo-2-(pyrrolidin-1-YL)-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidine-6-carboxamide
CID 16026084

Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)-1-methyl-6-oxopyrimidine-5-carboxamide?
The IUPAC name of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)-1-methyl-6-oxopyrimidine-5-carboxamide (CID 7217088) is 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)-1-methyl-6-oxopyrimidine-5-carboxamide.
What is the SMILES notation for 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)-1-methyl-6-oxopyrimidine-5-carboxamide?
The canonical SMILES for 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)-1-methyl-6-oxopyrimidine-5-carboxamide is Cn1c(SCC(=O)N2CCCCCC2)ncc(C(=O)Nc2ccc(F)cc2)c1=O.
What is the InChIKey of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)-1-methyl-6-oxopyrimidine-5-carboxamide?
The InChIKey is RVPFZBFULRTDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O3S/c1-24-19(28)16(18(27)23-15-8-6-14(21)7-9-15)12-22-20(24)29-13-17(26)25-10-4-2-3-5-11-25/h6-9,12H,2-5,10-11,13H2,1H3,(H,23,27).
What are the key properties of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)-1-methyl-6-oxopyrimidine-5-carboxamide?
2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)-1-methyl-6-oxopyrimidine-5-carboxamide has a molecular weight of 418.49 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)-1-methyl-6-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 7217088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).