benzyl 2-[6-amino-1-(4-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetate

C19H16ClN3O3S — CID 5004375

IUPACbenzyl 2-[6-amino-1-(4-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetate
SMILESNc1cc(=O)nc(SCC(=O)OCc2ccccc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C19H16ClN3O3S/c20-14-6-8-15(9-7-14)23-16(21)10-17(24)22-19(23)27-12-18(25)26-11-13-4-2-1-3-5-13/h1-10H,11-12,21H2
InChIKeyKRWIXLKAHKSCCL-UHFFFAOYSA-N
MW401.88 g/mol
LogP3.30
Rot. Bonds6

About benzyl 2-[6-amino-1-(4-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetate

benzyl 2-[6-amino-1-(4-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetate (PubChem CID 5004375) has the molecular formula C19H16ClN3O3S and a molecular weight of 401.88 g/mol. Its IUPAC name is benzyl 2-[6-amino-1-(4-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetate.

Molecular Properties

Compound Namebenzyl 2-[6-amino-1-(4-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetate
PubChem CID5004375
Molecular FormulaC19H16ClN3O3S
Molecular Weight401.88 g/mol
Exact Mass401.06
IUPAC Namebenzyl 2-[6-amino-1-(4-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetate
SMILESNc1cc(=O)nc(SCC(=O)OCc2ccccc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C19H16ClN3O3S/c20-14-6-8-15(9-7-14)23-16(21)10-17(24)22-19(23)27-12-18(25)26-11-13-4-2-1-3-5-13/h1-10H,11-12,21H2
InChIKeyKRWIXLKAHKSCCL-UHFFFAOYSA-N
XLogP3.30
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.88
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[6-amino-1-(4-methylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetate
CID 17333843
6-amino-1-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]pyrimidin-4-one
CID 4277996
ethyl 2-[6-amino-1-(3,4-dimethylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetate
CID 17333847
(4-chlorophenyl)methyl 2-phenylsulfanylacetate
CID 533039
2-[6-amino-1-(4-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(4-cyanophenyl)acetamide
CID 4058400
6-amino-1-(4-chlorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidin-4-one
CID 3621924
2-[6-amino-1-(4-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 5167969
2-[6-amino-1-(4-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 5071804
benzyl 2-(3-aminophenyl)sulfanylacetate
CID 69441434
benzyl 2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 1102828
benzyl 2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylacetate
CID 23611374
methyl 2-[[2-[6-amino-1-(3-methylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetyl]amino]-2-phenylacetate
CID 5300425

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[6-amino-1-(4-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetate?
The IUPAC name of benzyl 2-[6-amino-1-(4-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetate (CID 5004375) is benzyl 2-[6-amino-1-(4-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetate.
What is the SMILES notation for benzyl 2-[6-amino-1-(4-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetate?
The canonical SMILES for benzyl 2-[6-amino-1-(4-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetate is Nc1cc(=O)nc(SCC(=O)OCc2ccccc2)n1-c1ccc(Cl)cc1.
What is the InChIKey of benzyl 2-[6-amino-1-(4-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetate?
The InChIKey is KRWIXLKAHKSCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O3S/c20-14-6-8-15(9-7-14)23-16(21)10-17(24)22-19(23)27-12-18(25)26-11-13-4-2-1-3-5-13/h1-10H,11-12,21H2.
What are the key properties of benzyl 2-[6-amino-1-(4-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetate?
benzyl 2-[6-amino-1-(4-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetate has a molecular weight of 401.88 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[6-amino-1-(4-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetate is sourced from PubChem (CID 5004375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).