2-[[4-amino-5-[(2-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid

C13H11FN4O4S — CID 135541127

IUPAC2-[[4-amino-5-[(2-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid
SMILESNc1nc(SCC(=O)O)[nH]c(=O)c1NC(=O)c1ccccc1F
InChIInChI=1S/C13H11FN4O4S/c14-7-4-2-1-3-6(7)11(21)16-9-10(15)17-13(18-12(9)22)23-5-8(19)20/h1-4H,5H2,(H,16,21)(H,19,20)(H3,15,17,18,22)
InChIKeyHYQJYTFEOKXBAZ-UHFFFAOYSA-N
MW338.32 g/mol
LogP0.92
Rot. Bonds5

About 2-[[4-amino-5-[(2-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid

2-[[4-amino-5-[(2-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid (PubChem CID 135541127) has the molecular formula C13H11FN4O4S and a molecular weight of 338.32 g/mol. Its IUPAC name is 2-[[4-amino-5-[(2-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-amino-5-[(2-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid
PubChem CID135541127
Molecular FormulaC13H11FN4O4S
Molecular Weight338.32 g/mol
Exact Mass338.05
IUPAC Name2-[[4-amino-5-[(2-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid
SMILESNc1nc(SCC(=O)O)[nH]c(=O)c1NC(=O)c1ccccc1F
InChIInChI=1S/C13H11FN4O4S/c14-7-4-2-1-3-6(7)11(21)16-9-10(15)17-13(18-12(9)22)23-5-8(19)20/h1-4H,5H2,(H,16,21)(H,19,20)(H3,15,17,18,22)
InChIKeyHYQJYTFEOKXBAZ-UHFFFAOYSA-N
XLogP0.92
TPSA138.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[[4-amino-5-[(2-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

N-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]-2-fluorobenzamide
CID 745463
N-(4-amino-2-((2-((2-methoxyethyl)amino)-2-oxoethyl)thio)-6-oxo-1,6-dihydropyrimidin-5-yl)-2-fluorobenzamide
CID 135521429
N-[4-amino-2-(2-hydroxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide
CID 135541113
N-(4-amino-2-((2-(tert-butylamino)-2-oxoethyl)thio)-6-oxo-1,6-dihydropyrimidin-5-yl)-2-fluorobenzamide
CID 135541130
N-(4-amino-2-((2-(benzylamino)-2-oxoethyl)thio)-6-oxo-1,6-dihydropyrimidin-5-yl)-2-fluorobenzamide
CID 135521480
N-(4-amino-6-oxo-2-((2-oxo-2-(piperidin-1-yl)ethyl)thio)-1,6-dihydropyrimidin-5-yl)-2-fluorobenzamide
CID 135700670
N-(4-amino-2-((2-(isopropylamino)-2-oxoethyl)thio)-6-oxo-1,6-dihydropyrimidin-5-yl)-2-fluorobenzamide
CID 135521539
4-fluoro-N-(5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)benzamide
CID 801344
2-fluoro-N-{7-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl}benzamide
CID 16933429
4-fluoro-N-{7-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl}benzamide
CID 16933431
2,6-difluoro-N-(7-methyl-5-oxo-5H-thiazolo[3,2-a]pyrimidin-6-yl)benzamide
CID 16933432
N-(4-fluorobenzyl)-3-[(2-oxo-1,3-benzoxazol-3(2H)-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 16933537

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[(2-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-amino-5-[(2-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid (CID 135541127) is 2-[[4-amino-5-[(2-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-amino-5-[(2-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-amino-5-[(2-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid is Nc1nc(SCC(=O)O)[nH]c(=O)c1NC(=O)c1ccccc1F.
What is the InChIKey of 2-[[4-amino-5-[(2-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid?
The InChIKey is HYQJYTFEOKXBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN4O4S/c14-7-4-2-1-3-6(7)11(21)16-9-10(15)17-13(18-12(9)22)23-5-8(19)20/h1-4H,5H2,(H,16,21)(H,19,20)(H3,15,17,18,22).
What are the key properties of 2-[[4-amino-5-[(2-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid?
2-[[4-amino-5-[(2-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid has a molecular weight of 338.32 g/mol, XLogP of 0.92, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-[(2-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 135541127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).