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

C14H11F2N4O4S- — CID 135831401

IUPAC(2S)-2-[[4-amino-5-[(3,4-difluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate
SMILESC[C@H](Sc1nc(N)c(NC(=O)c2ccc(F)c(F)c2)c(=O)[nH]1)C(=O)[O-]
InChIInChI=1S/C14H12F2N4O4S/c1-5(13(23)24)25-14-19-10(17)9(12(22)20-14)18-11(21)6-2-3-7(15)8(16)4-6/h2-5H,1H3,(H,18,21)(H,23,24)(H3,17,19,20,22)/p-1/t5-/m0/s1
InChIKeyFCCOTHNANIDWTI-YFKPBYRVSA-M
MW369.33 g/mol
LogP0.11
Rot. Bonds5

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

(2S)-2-[[4-amino-5-[(3,4-difluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate (PubChem CID 135831401) has the molecular formula C14H11F2N4O4S- and a molecular weight of 369.33 g/mol. Its IUPAC name is (2S)-2-[[4-amino-5-[(3,4-difluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate.

Molecular Properties

Compound Name(2S)-2-[[4-amino-5-[(3,4-difluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate
PubChem CID135831401
Molecular FormulaC14H11F2N4O4S-
Molecular Weight369.33 g/mol
Exact Mass369.05
IUPAC Name(2S)-2-[[4-amino-5-[(3,4-difluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate
SMILESC[C@H](Sc1nc(N)c(NC(=O)c2ccc(F)c(F)c2)c(=O)[nH]1)C(=O)[O-]
InChIInChI=1S/C14H12F2N4O4S/c1-5(13(23)24)25-14-19-10(17)9(12(22)20-14)18-11(21)6-2-3-7(15)8(16)4-6/h2-5H,1H3,(H,18,21)(H,23,24)(H3,17,19,20,22)/p-1/t5-/m0/s1
InChIKeyFCCOTHNANIDWTI-YFKPBYRVSA-M
XLogP0.11
TPSA141.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.33
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-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

ethyl (2R)-2-[[4-amino-5-[(3,4-difluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate
CID 135701086
(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
N-[4-amino-2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-difluorobenzamide
CID 135705897
(2R)-2-[[4-amino-5-[(4-chlorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoate
CID 135700963
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-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-4-chlorobenzamide
CID 135700902
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-[(1S)-1-phenylethyl]sulfanyl-1H-pyrimidin-5-yl]-4-chlorobenzamide
CID 135700932
N-[4-amino-6-oxo-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-5-yl]-3,4-difluorobenzamide
CID 135886571
N-[4-amino-6-oxo-2-(2-piperidin-1-ylethylsulfanyl)-1H-pyrimidin-5-yl]-3,4-difluorobenzamide
CID 135701072
N-(4-amino-6-oxo-2-propan-2-ylsulfanyl-1H-pyrimidin-5-yl)-4-methoxybenzamide
CID 135700754

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-amino-5-[(3,4-difluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate?
The IUPAC name of (2S)-2-[[4-amino-5-[(3,4-difluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate (CID 135831401) is (2S)-2-[[4-amino-5-[(3,4-difluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate.
What is the SMILES notation for (2S)-2-[[4-amino-5-[(3,4-difluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate?
The canonical SMILES for (2S)-2-[[4-amino-5-[(3,4-difluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate is C[C@H](Sc1nc(N)c(NC(=O)c2ccc(F)c(F)c2)c(=O)[nH]1)C(=O)[O-].
What is the InChIKey of (2S)-2-[[4-amino-5-[(3,4-difluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate?
The InChIKey is FCCOTHNANIDWTI-YFKPBYRVSA-M. The full InChI is InChI=1S/C14H12F2N4O4S/c1-5(13(23)24)25-14-19-10(17)9(12(22)20-14)18-11(21)6-2-3-7(15)8(16)4-6/h2-5H,1H3,(H,18,21)(H,23,24)(H3,17,19,20,22)/p-1/t5-/m0/s1.
What are the key properties of (2S)-2-[[4-amino-5-[(3,4-difluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate?
(2S)-2-[[4-amino-5-[(3,4-difluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate has a molecular weight of 369.33 g/mol, XLogP of 0.11, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-amino-5-[(3,4-difluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate is sourced from PubChem (CID 135831401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).