ethyl (2R)-2-[[4-amino-5-[(3,4-difluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate

C16H16F2N4O4S — CID 135701086

IUPACethyl (2R)-2-[[4-amino-5-[(3,4-difluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate
SMILESCCOC(=O)[C@@H](C)Sc1nc(N)c(NC(=O)c2ccc(F)c(F)c2)c(=O)[nH]1
InChIInChI=1S/C16H16F2N4O4S/c1-3-26-15(25)7(2)27-16-21-12(19)11(14(24)22-16)20-13(23)8-4-5-9(17)10(18)6-8/h4-7H,3H2,1-2H3,(H,20,23)(H3,19,21,22,24)/t7-/m1/s1
InChIKeyRYLLJZNUAFUSEV-SSDOTTSWSA-N
MW398.39 g/mol
LogP1.93
Rot. Bonds6

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

ethyl (2R)-2-[[4-amino-5-[(3,4-difluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate (PubChem CID 135701086) has the molecular formula C16H16F2N4O4S and a molecular weight of 398.39 g/mol. Its IUPAC name is ethyl (2R)-2-[[4-amino-5-[(3,4-difluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[4-amino-5-[(3,4-difluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate
PubChem CID135701086
Molecular FormulaC16H16F2N4O4S
Molecular Weight398.39 g/mol
Exact Mass398.09
IUPAC Nameethyl (2R)-2-[[4-amino-5-[(3,4-difluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate
SMILESCCOC(=O)[C@@H](C)Sc1nc(N)c(NC(=O)c2ccc(F)c(F)c2)c(=O)[nH]1
InChIInChI=1S/C16H16F2N4O4S/c1-3-26-15(25)7(2)27-16-21-12(19)11(14(24)22-16)20-13(23)8-4-5-9(17)10(18)6-8/h4-7H,3H2,1-2H3,(H,20,23)(H3,19,21,22,24)/t7-/m1/s1
InChIKeyRYLLJZNUAFUSEV-SSDOTTSWSA-N
XLogP1.93
TPSA127.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

(2S)-2-[[4-amino-5-[(3,4-difluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate
CID 135831401
ethyl (2S)-2-[[4-amino-5-[(4-chlorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate
CID 135700943
(2R)-2-[[4-amino-5-[(4-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoic acid
CID 135700638
N-[4-amino-6-oxo-2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-difluorobenzamide
CID 135705879
methyl 4-[[2-[[4-amino-5-[(3,4-difluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 136507605
N-(4-amino-6-oxo-2-propan-2-ylsulfanyl-1H-pyrimidin-5-yl)-4-ethoxybenzamide
CID 135700974
N-[4-amino-2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-difluorobenzamide
CID 135705897
methyl (2R)-2-[[4-amino-5-[(4-chlorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate
CID 135700947
ethyl 4-[[4-amino-5-[(4-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-3-oxobutanoate
CID 135700649
N-[4-amino-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-difluorobenzamide
CID 136507624
N-(4-amino-6-oxo-2-propylsulfanyl-1H-pyrimidin-5-yl)-4-fluorobenzamide
CID 135714808
N-[4-amino-6-oxo-2-(2-piperidin-1-ylethylsulfanyl)-1H-pyrimidin-5-yl]-3,4-difluorobenzamide
CID 135701072

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[4-amino-5-[(3,4-difluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate?
The IUPAC name of ethyl (2R)-2-[[4-amino-5-[(3,4-difluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate (CID 135701086) is ethyl (2R)-2-[[4-amino-5-[(3,4-difluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate.
What is the SMILES notation for ethyl (2R)-2-[[4-amino-5-[(3,4-difluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate?
The canonical SMILES for ethyl (2R)-2-[[4-amino-5-[(3,4-difluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate is CCOC(=O)[C@@H](C)Sc1nc(N)c(NC(=O)c2ccc(F)c(F)c2)c(=O)[nH]1.
What is the InChIKey of ethyl (2R)-2-[[4-amino-5-[(3,4-difluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate?
The InChIKey is RYLLJZNUAFUSEV-SSDOTTSWSA-N. The full InChI is InChI=1S/C16H16F2N4O4S/c1-3-26-15(25)7(2)27-16-21-12(19)11(14(24)22-16)20-13(23)8-4-5-9(17)10(18)6-8/h4-7H,3H2,1-2H3,(H,20,23)(H3,19,21,22,24)/t7-/m1/s1.
What are the key properties of ethyl (2R)-2-[[4-amino-5-[(3,4-difluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate?
ethyl (2R)-2-[[4-amino-5-[(3,4-difluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate has a molecular weight of 398.39 g/mol, XLogP of 1.93, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[4-amino-5-[(3,4-difluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate is sourced from PubChem (CID 135701086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).