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

C13H10FN4O4S- — CID 135700710

IUPAC2-[[4-amino-5-[(2-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate
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)/p-1
InChIKeyHYQJYTFEOKXBAZ-UHFFFAOYSA-M
MW337.31 g/mol
LogP-0.41
Rot. Bonds5

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

2-[[4-amino-5-[(2-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate (PubChem CID 135700710) has the molecular formula C13H10FN4O4S- and a molecular weight of 337.31 g/mol. Its IUPAC name is 2-[[4-amino-5-[(2-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Name2-[[4-amino-5-[(2-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate
PubChem CID135700710
Molecular FormulaC13H10FN4O4S-
Molecular Weight337.31 g/mol
Exact Mass337.04
IUPAC Name2-[[4-amino-5-[(2-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate
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)/p-1
InChIKeyHYQJYTFEOKXBAZ-UHFFFAOYSA-M
XLogP-0.41
TPSA141.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.31
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-[4-amino-2-[2-(diethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide
CID 135700678
2-[(4-amino-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135714784
N-[4-amino-2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide
CID 135700725
N-[4-amino-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide
CID 135700673
N-[4-amino-6-oxo-2-(pyridin-2-ylmethylsulfanyl)-1H-pyrimidin-5-yl]-2-fluorobenzamide
CID 135700695
N-[4-amino-6-oxo-2-[(1S)-1-phenylethyl]sulfanyl-1H-pyrimidin-5-yl]-2-fluorobenzamide
CID 135700688
N-[4-amino-2-(2-morpholin-4-ylethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide
CID 135700680
N-[4-amino-2-[(3-methylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide
CID 135700691
N-[4-amino-2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide
CID 135705777
ethyl (2R)-2-[[4-amino-5-[(2-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-3-oxobutanoate
CID 135700707
N-[4-amino-2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]benzamide
CID 135714765
N-[4-amino-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-methylbenzamide
CID 135705812

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[(2-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate?
The IUPAC name of 2-[[4-amino-5-[(2-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate (CID 135700710) is 2-[[4-amino-5-[(2-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate.
What is the SMILES notation for 2-[[4-amino-5-[(2-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate?
The canonical SMILES for 2-[[4-amino-5-[(2-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate 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]acetate?
The InChIKey is HYQJYTFEOKXBAZ-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-[[4-amino-5-[(2-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate?
2-[[4-amino-5-[(2-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate has a molecular weight of 337.31 g/mol, XLogP of -0.41, 5 rotatable bonds, 3 hydrogen bond donors, and 7 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]acetate is sourced from PubChem (CID 135700710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).