ethyl (2R)-2-[[4-amino-5-[(2-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-3-oxobutanoate

C17H17FN4O5S — CID 135700707

IUPACethyl (2R)-2-[[4-amino-5-[(2-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-3-oxobutanoate
SMILESCCOC(=O)[C@H](Sc1nc(N)c(NC(=O)c2ccccc2F)c(=O)[nH]1)C(C)=O
InChIInChI=1S/C17H17FN4O5S/c1-3-27-16(26)12(8(2)23)28-17-21-13(19)11(15(25)22-17)20-14(24)9-6-4-5-7-10(9)18/h4-7,12H,3H2,1-2H3,(H,20,24)(H3,19,21,22,25)/t12-/m1/s1
InChIKeyHCPLVFOWADATIU-GFCCVEGCSA-N
MW408.41 g/mol
LogP1.36
Rot. Bonds7

About ethyl (2R)-2-[[4-amino-5-[(2-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-3-oxobutanoate

ethyl (2R)-2-[[4-amino-5-[(2-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-3-oxobutanoate (PubChem CID 135700707) has the molecular formula C17H17FN4O5S and a molecular weight of 408.41 g/mol. Its IUPAC name is ethyl (2R)-2-[[4-amino-5-[(2-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[4-amino-5-[(2-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-3-oxobutanoate
PubChem CID135700707
Molecular FormulaC17H17FN4O5S
Molecular Weight408.41 g/mol
Exact Mass408.09
IUPAC Nameethyl (2R)-2-[[4-amino-5-[(2-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-3-oxobutanoate
SMILESCCOC(=O)[C@H](Sc1nc(N)c(NC(=O)c2ccccc2F)c(=O)[nH]1)C(C)=O
InChIInChI=1S/C17H17FN4O5S/c1-3-27-16(26)12(8(2)23)28-17-21-13(19)11(15(25)22-17)20-14(24)9-6-4-5-7-10(9)18/h4-7,12H,3H2,1-2H3,(H,20,24)(H3,19,21,22,25)/t12-/m1/s1
InChIKeyHCPLVFOWADATIU-GFCCVEGCSA-N
XLogP1.36
TPSA144.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl (2R)-2-[[4-amino-5-[(2-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-3-oxobutanoate with MolForge

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Related Compounds

N-[4-amino-6-oxo-2-[(1S)-1-phenylethyl]sulfanyl-1H-pyrimidin-5-yl]-2-fluorobenzamide
CID 135700688
N-[4-amino-2-[2-(diethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide
CID 135700678
2-[[4-amino-5-[(2-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate
CID 135700710
N-[4-amino-2-[(3-methylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide
CID 135700691
N-[4-amino-2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide
CID 135700725
ethyl (2R)-2-[[4-amino-5-[(3,4-difluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate
CID 135701086
N-[4-amino-6-oxo-2-(pyridin-2-ylmethylsulfanyl)-1H-pyrimidin-5-yl]-2-fluorobenzamide
CID 135700695
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-2-(2,4-dioxopentan-3-ylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide
CID 135478610
ethyl (2S)-2-[[4-amino-5-[(4-chlorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate
CID 135700943
N-[4-amino-2-(2-morpholin-4-ylethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide
CID 135700680
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

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[4-amino-5-[(2-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-3-oxobutanoate?
The IUPAC name of ethyl (2R)-2-[[4-amino-5-[(2-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-3-oxobutanoate (CID 135700707) is ethyl (2R)-2-[[4-amino-5-[(2-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-3-oxobutanoate.
What is the SMILES notation for ethyl (2R)-2-[[4-amino-5-[(2-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-3-oxobutanoate?
The canonical SMILES for ethyl (2R)-2-[[4-amino-5-[(2-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-3-oxobutanoate is CCOC(=O)[C@H](Sc1nc(N)c(NC(=O)c2ccccc2F)c(=O)[nH]1)C(C)=O.
What is the InChIKey of ethyl (2R)-2-[[4-amino-5-[(2-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-3-oxobutanoate?
The InChIKey is HCPLVFOWADATIU-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H17FN4O5S/c1-3-27-16(26)12(8(2)23)28-17-21-13(19)11(15(25)22-17)20-14(24)9-6-4-5-7-10(9)18/h4-7,12H,3H2,1-2H3,(H,20,24)(H3,19,21,22,25)/t12-/m1/s1.
What are the key properties of ethyl (2R)-2-[[4-amino-5-[(2-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-3-oxobutanoate?
ethyl (2R)-2-[[4-amino-5-[(2-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-3-oxobutanoate has a molecular weight of 408.41 g/mol, XLogP of 1.36, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[4-amino-5-[(2-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-3-oxobutanoate is sourced from PubChem (CID 135700707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).