ethyl 4-[[4-amino-5-[(4-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-3-oxobutanoate

C17H17FN4O5S — CID 135700649

IUPACethyl 4-[[4-amino-5-[(4-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSc1nc(N)c(NC(=O)c2ccc(F)cc2)c(=O)[nH]1
InChIInChI=1S/C17H17FN4O5S/c1-2-27-12(24)7-11(23)8-28-17-21-14(19)13(16(26)22-17)20-15(25)9-3-5-10(18)6-4-9/h3-6H,2,7-8H2,1H3,(H,20,25)(H3,19,21,22,26)
InChIKeyVZWCYRRDSZXBTJ-UHFFFAOYSA-N
MW408.41 g/mol
LogP1.36
Rot. Bonds8

About ethyl 4-[[4-amino-5-[(4-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-3-oxobutanoate

ethyl 4-[[4-amino-5-[(4-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-3-oxobutanoate (PubChem CID 135700649) has the molecular formula C17H17FN4O5S and a molecular weight of 408.41 g/mol. Its IUPAC name is ethyl 4-[[4-amino-5-[(4-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[[4-amino-5-[(4-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-3-oxobutanoate
PubChem CID135700649
Molecular FormulaC17H17FN4O5S
Molecular Weight408.41 g/mol
Exact Mass408.09
IUPAC Nameethyl 4-[[4-amino-5-[(4-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSc1nc(N)c(NC(=O)c2ccc(F)cc2)c(=O)[nH]1
InChIInChI=1S/C17H17FN4O5S/c1-2-27-12(24)7-11(23)8-28-17-21-14(19)13(16(26)22-17)20-15(25)9-3-5-10(18)6-4-9/h3-6H,2,7-8H2,1H3,(H,20,25)(H3,19,21,22,26)
InChIKeyVZWCYRRDSZXBTJ-UHFFFAOYSA-N
XLogP1.36
TPSA144.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 4-[[4-amino-5-[(4-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-3-oxobutanoate with MolForge

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Related Compounds

N-[4-amino-6-oxo-2-(2-oxopropylsulfanyl)-1H-pyrimidin-5-yl]-4-fluorobenzamide
CID 135700650
N-(4-amino-6-oxo-2-propylsulfanyl-1H-pyrimidin-5-yl)-4-fluorobenzamide
CID 135714808
N-[4-amino-2-[2-(diethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-fluorobenzamide
CID 135714830
ethyl 2-[(4-amino-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135714770
methyl 2-[[4-amino-5-[(4-methoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate
CID 135700789
N-[4-amino-2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-fluorobenzamide
CID 136507520
N-(4-amino-6-oxo-2-prop-2-ynylsulfanyl-1H-pyrimidin-5-yl)-4-fluorobenzamide
CID 135714816
(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-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-fluorobenzamide
CID 135705725
(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-(propan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-ethoxybenzamide
CID 135700970
N-[4-amino-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-methylbenzamide
CID 135705812

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-amino-5-[(4-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-3-oxobutanoate?
The IUPAC name of ethyl 4-[[4-amino-5-[(4-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-3-oxobutanoate (CID 135700649) is ethyl 4-[[4-amino-5-[(4-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-3-oxobutanoate.
What is the SMILES notation for ethyl 4-[[4-amino-5-[(4-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-3-oxobutanoate?
The canonical SMILES for ethyl 4-[[4-amino-5-[(4-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-3-oxobutanoate is CCOC(=O)CC(=O)CSc1nc(N)c(NC(=O)c2ccc(F)cc2)c(=O)[nH]1.
What is the InChIKey of ethyl 4-[[4-amino-5-[(4-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-3-oxobutanoate?
The InChIKey is VZWCYRRDSZXBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O5S/c1-2-27-12(24)7-11(23)8-28-17-21-14(19)13(16(26)22-17)20-15(25)9-3-5-10(18)6-4-9/h3-6H,2,7-8H2,1H3,(H,20,25)(H3,19,21,22,26).
What are the key properties of ethyl 4-[[4-amino-5-[(4-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-3-oxobutanoate?
ethyl 4-[[4-amino-5-[(4-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-3-oxobutanoate has a molecular weight of 408.41 g/mol, XLogP of 1.36, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-amino-5-[(4-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-3-oxobutanoate is sourced from PubChem (CID 135700649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).