(2R)-2-[[4-amino-5-[(4-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoic acid

C17H19FN4O4S — CID 135700646

IUPAC(2R)-2-[[4-amino-5-[(4-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoic acid
SMILESCCCC[C@@H](Sc1nc(N)c(NC(=O)c2ccc(F)cc2)c(=O)[nH]1)C(=O)O
InChIInChI=1S/C17H19FN4O4S/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)/t11-/m1/s1
InChIKeyYAQKQNJTPTWFTN-LLVKDONJSA-N
MW394.43 g/mol
LogP2.48
Rot. Bonds8

About (2R)-2-[[4-amino-5-[(4-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoic acid

(2R)-2-[[4-amino-5-[(4-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoic acid (PubChem CID 135700646) has the molecular formula C17H19FN4O4S and a molecular weight of 394.43 g/mol. Its IUPAC name is (2R)-2-[[4-amino-5-[(4-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-amino-5-[(4-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoic acid
PubChem CID135700646
Molecular FormulaC17H19FN4O4S
Molecular Weight394.43 g/mol
Exact Mass394.11
IUPAC Name(2R)-2-[[4-amino-5-[(4-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoic acid
SMILESCCCC[C@@H](Sc1nc(N)c(NC(=O)c2ccc(F)cc2)c(=O)[nH]1)C(=O)O
InChIInChI=1S/C17H19FN4O4S/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)/t11-/m1/s1
InChIKeyYAQKQNJTPTWFTN-LLVKDONJSA-N
XLogP2.48
TPSA138.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[[4-amino-5-[(4-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoic acid
CID 135700638
(2R)-2-[[4-amino-5-[(4-chlorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoate
CID 135700963
N-(4-amino-6-oxo-2-propylsulfanyl-1H-pyrimidin-5-yl)-4-fluorobenzamide
CID 135714808
ethyl 4-[[4-amino-5-[(4-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-3-oxobutanoate
CID 135700649
N-[4-amino-6-oxo-2-(2-oxopropylsulfanyl)-1H-pyrimidin-5-yl]-4-fluorobenzamide
CID 135700650
ethyl (2S)-2-[[4-amino-5-[(4-chlorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate
CID 135700943
methyl (2R)-2-[[4-amino-5-[(4-chlorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate
CID 135700947
N-[4-amino-2-[2-(diethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-fluorobenzamide
CID 135714830
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-prop-2-ynylsulfanyl-1H-pyrimidin-5-yl)-4-fluorobenzamide
CID 135714816
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-[(1S)-1-phenylethyl]sulfanyl-1H-pyrimidin-5-yl]-4-chlorobenzamide
CID 135700932

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-amino-5-[(4-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoic acid?
The IUPAC name of (2R)-2-[[4-amino-5-[(4-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoic acid (CID 135700646) is (2R)-2-[[4-amino-5-[(4-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoic acid.
What is the SMILES notation for (2R)-2-[[4-amino-5-[(4-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoic acid?
The canonical SMILES for (2R)-2-[[4-amino-5-[(4-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoic acid is CCCC[C@@H](Sc1nc(N)c(NC(=O)c2ccc(F)cc2)c(=O)[nH]1)C(=O)O.
What is the InChIKey of (2R)-2-[[4-amino-5-[(4-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoic acid?
The InChIKey is YAQKQNJTPTWFTN-LLVKDONJSA-N. The full InChI is InChI=1S/C17H19FN4O4S/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)/t11-/m1/s1.
What are the key properties of (2R)-2-[[4-amino-5-[(4-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoic acid?
(2R)-2-[[4-amino-5-[(4-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoic acid has a molecular weight of 394.43 g/mol, XLogP of 2.48, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-amino-5-[(4-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoic acid is sourced from PubChem (CID 135700646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).