benzyl 2-[[4-amino-5-[(4-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate

C20H17FN4O4S — CID 135705752

IUPACbenzyl 2-[[4-amino-5-[(4-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate
SMILESNc1nc(SCC(=O)OCc2ccccc2)[nH]c(=O)c1NC(=O)c1ccc(F)cc1
InChIInChI=1S/C20H17FN4O4S/c21-14-8-6-13(7-9-14)18(27)23-16-17(22)24-20(25-19(16)28)30-11-15(26)29-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,23,27)(H3,22,24,25,28)
InChIKeyQROGQTDJIJQHHP-UHFFFAOYSA-N
MW428.45 g/mol
LogP2.58
Rot. Bonds7

About benzyl 2-[[4-amino-5-[(4-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate

benzyl 2-[[4-amino-5-[(4-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate (PubChem CID 135705752) has the molecular formula C20H17FN4O4S and a molecular weight of 428.45 g/mol. Its IUPAC name is benzyl 2-[[4-amino-5-[(4-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namebenzyl 2-[[4-amino-5-[(4-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate
PubChem CID135705752
Molecular FormulaC20H17FN4O4S
Molecular Weight428.45 g/mol
Exact Mass428.10
IUPAC Namebenzyl 2-[[4-amino-5-[(4-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate
SMILESNc1nc(SCC(=O)OCc2ccccc2)[nH]c(=O)c1NC(=O)c1ccc(F)cc1
InChIInChI=1S/C20H17FN4O4S/c21-14-8-6-13(7-9-14)18(27)23-16-17(22)24-20(25-19(16)28)30-11-15(26)29-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,23,27)(H3,22,24,25,28)
InChIKeyQROGQTDJIJQHHP-UHFFFAOYSA-N
XLogP2.58
TPSA127.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze benzyl 2-[[4-amino-5-[(4-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate 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

methyl 4-[[4-[(2,6-difluorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate
CID 135797288
Ethyl 3-({[5-cyano-4-(4-methylphenyl)-6-oxo-1,6-dihydropyrimidin-2-YL]sulfanyl}methyl)benzoate
CID 135552477
ethyl 3-[2-(4-fluorophenylcarbamoyl)-5-oxo-7-propyl-5H-[1,2-a]pyrimidin-3-ylcarboxamido]benzoate
CID 1426141
Methyl 4-{[(4-hydroxy-6-phenyl-2-pyrimidinyl)sulfanyl]methyl}benzoate
CID 135561481
{5-Oxo-3-phenyl-5H-[1,3]thiazolo[3,2-A]pyrimidin-7-YL}methyl 4-fluorobenzoate
CID 20946597
Propyl 4-[[2-[(4-fluorophenyl)carbamoyl]-5-oxo-7-propyl-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonyl]amino]benzoate
CID 1574735
Ethyl 4-[[2-[(4-fluorophenyl)carbamoyl]-5-oxo-7-propyl-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonyl]amino]benzoate
CID 1574737
Propyl 3-[[2-[(4-fluorophenyl)carbamoyl]-5-oxo-7-propyl-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonyl]amino]benzoate
CID 1574739
Propan-2-yl 3-[[2-[(4-fluorophenyl)carbamoyl]-5-oxo-7-propyl-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonyl]amino]benzoate
CID 1574740
Methyl 3-[[2-[(4-fluorophenyl)carbamoyl]-5-oxo-7-propyl-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonyl]amino]benzoate
CID 1574753
Butyl 4-[[2-[(4-fluorophenyl)carbamoyl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonyl]amino]benzoate
CID 1574757
Propyl 4-[[2-[(4-fluorophenyl)carbamoyl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonyl]amino]benzoate
CID 1574758

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[4-amino-5-[(4-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate?
The IUPAC name of benzyl 2-[[4-amino-5-[(4-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate (CID 135705752) is benzyl 2-[[4-amino-5-[(4-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate.
What is the SMILES notation for benzyl 2-[[4-amino-5-[(4-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate?
The canonical SMILES for benzyl 2-[[4-amino-5-[(4-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate is Nc1nc(SCC(=O)OCc2ccccc2)[nH]c(=O)c1NC(=O)c1ccc(F)cc1.
What is the InChIKey of benzyl 2-[[4-amino-5-[(4-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate?
The InChIKey is QROGQTDJIJQHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O4S/c21-14-8-6-13(7-9-14)18(27)23-16-17(22)24-20(25-19(16)28)30-11-15(26)29-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,23,27)(H3,22,24,25,28).
What are the key properties of benzyl 2-[[4-amino-5-[(4-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate?
benzyl 2-[[4-amino-5-[(4-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate has a molecular weight of 428.45 g/mol, XLogP of 2.58, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[4-amino-5-[(4-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate is sourced from PubChem (CID 135705752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).