(2R)-2-[[4-amino-5-[(4-chlorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoate

C17H18ClN4O4S- — CID 135700963

IUPAC(2R)-2-[[4-amino-5-[(4-chlorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoate
SMILESCCCC[C@@H](Sc1nc(N)c(NC(=O)c2ccc(Cl)cc2)c(=O)[nH]1)C(=O)[O-]
InChIInChI=1S/C17H19ClN4O4S/c1-2-3-4-11(16(25)26)27-17-21-13(19)12(15(24)22-17)20-14(23)9-5-7-10(18)8-6-9/h5-8,11H,2-4H2,1H3,(H,20,23)(H,25,26)(H3,19,21,22,24)/p-1/t11-/m1/s1
InChIKeyTWVPIIPDXUVYON-LLVKDONJSA-M
MW409.88 g/mol
LogP1.66
Rot. Bonds8

About (2R)-2-[[4-amino-5-[(4-chlorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoate

(2R)-2-[[4-amino-5-[(4-chlorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoate (PubChem CID 135700963) has the molecular formula C17H18ClN4O4S- and a molecular weight of 409.88 g/mol. Its IUPAC name is (2R)-2-[[4-amino-5-[(4-chlorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoate.

Molecular Properties

Compound Name(2R)-2-[[4-amino-5-[(4-chlorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoate
PubChem CID135700963
Molecular FormulaC17H18ClN4O4S-
Molecular Weight409.88 g/mol
Exact Mass409.07
IUPAC Name(2R)-2-[[4-amino-5-[(4-chlorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoate
SMILESCCCC[C@@H](Sc1nc(N)c(NC(=O)c2ccc(Cl)cc2)c(=O)[nH]1)C(=O)[O-]
InChIInChI=1S/C17H19ClN4O4S/c1-2-3-4-11(16(25)26)27-17-21-13(19)12(15(24)22-17)20-14(23)9-5-7-10(18)8-6-9/h5-8,11H,2-4H2,1H3,(H,20,23)(H,25,26)(H3,19,21,22,24)/p-1/t11-/m1/s1
InChIKeyTWVPIIPDXUVYON-LLVKDONJSA-M
XLogP1.66
TPSA141.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.88
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R)-2-[[4-amino-5-[(4-chlorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoate 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
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]hexanoic acid
CID 135700646
N-[4-amino-6-oxo-2-[(1S)-1-phenylethyl]sulfanyl-1H-pyrimidin-5-yl]-4-chlorobenzamide
CID 135700932
N-(4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-4-chlorobenzamide
CID 135700902
(2S)-2-[[4-amino-5-[(3,4-difluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate
CID 135831401
N-[4-amino-2-(2-ethoxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide
CID 135700917
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-prop-2-ynylsulfanyl-1H-pyrimidin-5-yl)-4-chlorobenzamide
CID 135700912
N-[4-amino-2-[(4-methylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide
CID 135700937
(2S)-2-[[4-amino-5-(furan-2-carbonylamino)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate
CID 135831409
N-(4-amino-6-oxo-2-propan-2-ylsulfanyl-1H-pyrimidin-5-yl)-4-ethoxybenzamide
CID 135700974

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-amino-5-[(4-chlorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoate?
The IUPAC name of (2R)-2-[[4-amino-5-[(4-chlorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoate (CID 135700963) is (2R)-2-[[4-amino-5-[(4-chlorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoate.
What is the SMILES notation for (2R)-2-[[4-amino-5-[(4-chlorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoate?
The canonical SMILES for (2R)-2-[[4-amino-5-[(4-chlorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoate is CCCC[C@@H](Sc1nc(N)c(NC(=O)c2ccc(Cl)cc2)c(=O)[nH]1)C(=O)[O-].
What is the InChIKey of (2R)-2-[[4-amino-5-[(4-chlorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoate?
The InChIKey is TWVPIIPDXUVYON-LLVKDONJSA-M. The full InChI is InChI=1S/C17H19ClN4O4S/c1-2-3-4-11(16(25)26)27-17-21-13(19)12(15(24)22-17)20-14(23)9-5-7-10(18)8-6-9/h5-8,11H,2-4H2,1H3,(H,20,23)(H,25,26)(H3,19,21,22,24)/p-1/t11-/m1/s1.
What are the key properties of (2R)-2-[[4-amino-5-[(4-chlorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoate?
(2R)-2-[[4-amino-5-[(4-chlorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoate has a molecular weight of 409.88 g/mol, XLogP of 1.66, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-amino-5-[(4-chlorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoate is sourced from PubChem (CID 135700963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).