ethyl (2S)-2-[[4-amino-5-[(4-chlorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate

C17H19ClN4O4S — CID 135700943

IUPACethyl (2S)-2-[[4-amino-5-[(4-chlorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate
SMILESCCOC(=O)[C@H](CC)Sc1nc(N)c(NC(=O)c2ccc(Cl)cc2)c(=O)[nH]1
InChIInChI=1S/C17H19ClN4O4S/c1-3-11(16(25)26-4-2)27-17-21-13(19)12(15(24)22-17)20-14(23)9-5-7-10(18)8-6-9/h5-8,11H,3-4H2,1-2H3,(H,20,23)(H3,19,21,22,24)/t11-/m0/s1
InChIKeyWLKSOKZXTPAENT-NSHDSACASA-N
MW410.88 g/mol
LogP2.69
Rot. Bonds7

About ethyl (2S)-2-[[4-amino-5-[(4-chlorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate

ethyl (2S)-2-[[4-amino-5-[(4-chlorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate (PubChem CID 135700943) has the molecular formula C17H19ClN4O4S and a molecular weight of 410.88 g/mol. Its IUPAC name is ethyl (2S)-2-[[4-amino-5-[(4-chlorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[4-amino-5-[(4-chlorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate
PubChem CID135700943
Molecular FormulaC17H19ClN4O4S
Molecular Weight410.88 g/mol
Exact Mass410.08
IUPAC Nameethyl (2S)-2-[[4-amino-5-[(4-chlorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate
SMILESCCOC(=O)[C@H](CC)Sc1nc(N)c(NC(=O)c2ccc(Cl)cc2)c(=O)[nH]1
InChIInChI=1S/C17H19ClN4O4S/c1-3-11(16(25)26-4-2)27-17-21-13(19)12(15(24)22-17)20-14(23)9-5-7-10(18)8-6-9/h5-8,11H,3-4H2,1-2H3,(H,20,23)(H3,19,21,22,24)/t11-/m0/s1
InChIKeyWLKSOKZXTPAENT-NSHDSACASA-N
XLogP2.69
TPSA127.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethyl (2S)-2-[[4-amino-5-[(4-chlorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (2R)-2-[[4-amino-5-[(4-chlorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate
CID 135700947
(2R)-2-[[4-amino-5-[(4-chlorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoate
CID 135700963
N-[4-amino-6-oxo-2-[(1S)-1-phenylethyl]sulfanyl-1H-pyrimidin-5-yl]-4-chlorobenzamide
CID 135700932
N-[4-amino-2-(2-ethoxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide
CID 135700917
N-(4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-4-chlorobenzamide
CID 135700902
ethyl (2R)-2-[[4-amino-5-[(3,4-difluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate
CID 135701086
N-[4-amino-2-[(4-methylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide
CID 135700937
N-(4-amino-6-oxo-2-propan-2-ylsulfanyl-1H-pyrimidin-5-yl)-4-ethoxybenzamide
CID 135700974
(2R)-2-[[4-amino-5-[(4-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoic acid
CID 135700646
N-(4-amino-6-oxo-2-prop-2-ynylsulfanyl-1H-pyrimidin-5-yl)-4-chlorobenzamide
CID 135700912
N-[4-amino-2-[(2S)-butan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-(trifluoromethyl)benzamide
CID 135701112
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 ethyl (2S)-2-[[4-amino-5-[(4-chlorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate?
The IUPAC name of ethyl (2S)-2-[[4-amino-5-[(4-chlorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate (CID 135700943) is ethyl (2S)-2-[[4-amino-5-[(4-chlorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate.
What is the SMILES notation for ethyl (2S)-2-[[4-amino-5-[(4-chlorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate?
The canonical SMILES for ethyl (2S)-2-[[4-amino-5-[(4-chlorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate is CCOC(=O)[C@H](CC)Sc1nc(N)c(NC(=O)c2ccc(Cl)cc2)c(=O)[nH]1.
What is the InChIKey of ethyl (2S)-2-[[4-amino-5-[(4-chlorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate?
The InChIKey is WLKSOKZXTPAENT-NSHDSACASA-N. The full InChI is InChI=1S/C17H19ClN4O4S/c1-3-11(16(25)26-4-2)27-17-21-13(19)12(15(24)22-17)20-14(23)9-5-7-10(18)8-6-9/h5-8,11H,3-4H2,1-2H3,(H,20,23)(H3,19,21,22,24)/t11-/m0/s1.
What are the key properties of ethyl (2S)-2-[[4-amino-5-[(4-chlorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate?
ethyl (2S)-2-[[4-amino-5-[(4-chlorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate has a molecular weight of 410.88 g/mol, XLogP of 2.69, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[4-amino-5-[(4-chlorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate is sourced from PubChem (CID 135700943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).