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

C18H16N4O5S — CID 135449175

IUPACbenzyl 2-[[4-amino-5-(furan-2-carbonylamino)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate
SMILESNc1nc(SCC(=O)OCc2ccccc2)[nH]c(=O)c1NC(=O)c1ccco1
InChIInChI=1S/C18H16N4O5S/c19-15-14(20-16(24)12-7-4-8-26-12)17(25)22-18(21-15)28-10-13(23)27-9-11-5-2-1-3-6-11/h1-8H,9-10H2,(H,20,24)(H3,19,21,22,25)
InChIKeyUAUHDIRBZHZIHV-UHFFFAOYSA-N
MW400.42 g/mol
LogP2.03
Rot. Bonds7

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

benzyl 2-[[4-amino-5-(furan-2-carbonylamino)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate (PubChem CID 135449175) has the molecular formula C18H16N4O5S and a molecular weight of 400.42 g/mol. Its IUPAC name is benzyl 2-[[4-amino-5-(furan-2-carbonylamino)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namebenzyl 2-[[4-amino-5-(furan-2-carbonylamino)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate
PubChem CID135449175
Molecular FormulaC18H16N4O5S
Molecular Weight400.42 g/mol
Exact Mass400.08
IUPAC Namebenzyl 2-[[4-amino-5-(furan-2-carbonylamino)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate
SMILESNc1nc(SCC(=O)OCc2ccccc2)[nH]c(=O)c1NC(=O)c1ccco1
InChIInChI=1S/C18H16N4O5S/c19-15-14(20-16(24)12-7-4-8-26-12)17(25)22-18(21-15)28-10-13(23)27-9-11-5-2-1-3-6-11/h1-8H,9-10H2,(H,20,24)(H3,19,21,22,25)
InChIKeyUAUHDIRBZHZIHV-UHFFFAOYSA-N
XLogP2.03
TPSA140.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze benzyl 2-[[4-amino-5-(furan-2-carbonylamino)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate with MolForge

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Related Compounds

(R)-N-(3-Methyl-1-(Methylamino)-1-Oxobutan-2-Yl)-5-(4-(((4-Oxo-4,5,6,7-Tetrahydro-3h-Cyclopenta[d]pyrimidin-2-Yl)thio)methyl)phenyl)furan-2-Carboxamide
CID 137348731
(S)-N-(3-Methyl-1-(Methylamino)-1-Oxobutan-2-Yl)-5-(4-(((4-Oxo-4,5,6,7-Tetrahydro-3h-Cyclopenta[d]pyrimidin-2-Yl)thio)methyl)phenyl)furan-2-Carboxamide
CID 137348732
N-(4-amino-2-((2-hydroxyethyl)thio)-6-oxo-1,6-dihydropyrimidin-5-yl)furan-2-carboxamide
CID 135831405
2-((3-benzyl-6-methyl-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)-N-(furan-2-ylmethyl)acetamide
CID 4349595
Furan-2-yl-[2-[(4-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 4687568
N-(4-amino-6-oxo-2-((2-oxo-2-(pyrrolidin-1-yl)ethyl)thio)-1,6-dihydropyrimidin-5-yl)furan-2-carboxamide
CID 135463297
N-(2-((2-((4-acetamidophenyl)amino)-2-oxoethyl)thio)-4-amino-6-oxo-1,6-dihydropyrimidin-5-yl)furan-2-carboxamide
CID 135900555
N-[(2S)-1-(2-aminoethylamino)-3-methyl-1-oxobutan-2-yl]-5-[4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]phenyl]furan-2-carboxamide
CID 145954604
N-[(2R)-1-(2-aminoethylamino)-3-methyl-1-oxobutan-2-yl]-5-[4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]phenyl]furan-2-carboxamide
CID 145955778
2-((4-Amino-5-(furan-2-carboxamido)-6-oxo-1,6-dihydropyrimidin-2-yl)thio)acetic acid
CID 135701157
N-(4-amino-6-oxo-2-(propylthio)-1,6-dihydropyrimidin-5-yl)furan-2-carboxamide
CID 135516367
Methyl 2-((4-amino-5-(furan-2-carboxamido)-6-oxo-1,6-dihydropyrimidin-2-yl)thio)propanoate
CID 135538167

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[4-amino-5-(furan-2-carbonylamino)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate?
The IUPAC name of benzyl 2-[[4-amino-5-(furan-2-carbonylamino)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate (CID 135449175) is benzyl 2-[[4-amino-5-(furan-2-carbonylamino)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate.
What is the SMILES notation for benzyl 2-[[4-amino-5-(furan-2-carbonylamino)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate?
The canonical SMILES for benzyl 2-[[4-amino-5-(furan-2-carbonylamino)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate is Nc1nc(SCC(=O)OCc2ccccc2)[nH]c(=O)c1NC(=O)c1ccco1.
What is the InChIKey of benzyl 2-[[4-amino-5-(furan-2-carbonylamino)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate?
The InChIKey is UAUHDIRBZHZIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O5S/c19-15-14(20-16(24)12-7-4-8-26-12)17(25)22-18(21-15)28-10-13(23)27-9-11-5-2-1-3-6-11/h1-8H,9-10H2,(H,20,24)(H3,19,21,22,25).
What are the key properties of benzyl 2-[[4-amino-5-(furan-2-carbonylamino)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate?
benzyl 2-[[4-amino-5-(furan-2-carbonylamino)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate has a molecular weight of 400.42 g/mol, XLogP of 2.03, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[4-amino-5-(furan-2-carbonylamino)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate is sourced from PubChem (CID 135449175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).