methyl 4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate

C13H13N3O3S — CID 135438731

IUPACmethyl 4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nc(N)cc(=O)[nH]2)cc1
InChIInChI=1S/C13H13N3O3S/c1-19-12(18)9-4-2-8(3-5-9)7-20-13-15-10(14)6-11(17)16-13/h2-6H,7H2,1H3,(H3,14,15,16,17)
InChIKeyZRBNEJFZZLVIGD-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.43
Rot. Bonds4

About methyl 4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate

methyl 4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate (PubChem CID 135438731) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is methyl 4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate
PubChem CID135438731
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Namemethyl 4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nc(N)cc(=O)[nH]2)cc1
InChIInChI=1S/C13H13N3O3S/c1-19-12(18)9-4-2-8(3-5-9)7-20-13-15-10(14)6-11(17)16-13/h2-6H,7H2,1H3,(H3,14,15,16,17)
InChIKeyZRBNEJFZZLVIGD-UHFFFAOYSA-N
XLogP1.43
TPSA98.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 4-((2-imino-4-oxothiazolidin-5-yl)methyl)benzoate
CID 4546712
2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]ethyl benzoate
CID 135494071
methyl 4-[[4-[(2,6-difluorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate
CID 135797288
Methyl 4-[(3-methyl-1,3-thiazol-2-ylidene)carbamoyl]benzoate
CID 8894901
2-[4-Methyl-2-(methylsulfanyl)-6-oxo-1,6-dihydro-5-pyrimidinyl]ethyl benzenecarboxylate
CID 135501754
4-[[(4-Oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)thio]methyl]benzoic acid methyl ester
CID 135546884
methyl 4-[[4-[(3,5-difluorophenyl)methyl]-5-iodo-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate
CID 136310622
Methyl 4-(4,5-dihydro-1,3-thiazol-2-ylcarbamoyl)benzoate
CID 22474624
Methyl 2-((2-amino-4-oxo-4,5-dihydrothiazol-5-yl)methyl)benzoate
CID 4875364
Methyl 4-[(carbamimidoylsulfanyl)methyl]benzoate hydrobromide
CID 2770503
4-[[(4-Oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)thio]methyl]benzoic acid
CID 135857080
methyl 4-[[4-[(3,5-dimethylphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate
CID 136310598

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate (CID 135438731) is methyl 4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate is COC(=O)c1ccc(CSc2nc(N)cc(=O)[nH]2)cc1.
What is the InChIKey of methyl 4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate?
The InChIKey is ZRBNEJFZZLVIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-19-12(18)9-4-2-8(3-5-9)7-20-13-15-10(14)6-11(17)16-13/h2-6H,7H2,1H3,(H3,14,15,16,17).
What are the key properties of methyl 4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate?
methyl 4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate has a molecular weight of 291.33 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 135438731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).