5-[(4-methoxyphenyl)methyl]-2-[2-(1,2-thiazol-3-ylmethylsulfanyl)ethylamino]-1H-pyrimidin-6-one

C18H20N4O2S2 — CID 12951597

IUPAC5-[(4-methoxyphenyl)methyl]-2-[2-(1,2-thiazol-3-ylmethylsulfanyl)ethylamino]-1H-pyrimidin-6-one
SMILESCOc1ccc(Cc2cnc(NCCSCc3ccsn3)[nH]c2=O)cc1
InChIInChI=1S/C18H20N4O2S2/c1-24-16-4-2-13(3-5-16)10-14-11-20-18(21-17(14)23)19-7-9-25-12-15-6-8-26-22-15/h2-6,8,11H,7,9-10,12H2,1H3,(H2,19,20,21,23)
InChIKeyJUOJPKSDUODKRD-UHFFFAOYSA-N
MW388.52 g/mol
LogP3.17
Rot. Bonds9

About 5-[(4-methoxyphenyl)methyl]-2-[2-(1,2-thiazol-3-ylmethylsulfanyl)ethylamino]-1H-pyrimidin-6-one

5-[(4-methoxyphenyl)methyl]-2-[2-(1,2-thiazol-3-ylmethylsulfanyl)ethylamino]-1H-pyrimidin-6-one (PubChem CID 12951597) has the molecular formula C18H20N4O2S2 and a molecular weight of 388.52 g/mol. Its IUPAC name is 5-[(4-methoxyphenyl)methyl]-2-[2-(1,2-thiazol-3-ylmethylsulfanyl)ethylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(4-methoxyphenyl)methyl]-2-[2-(1,2-thiazol-3-ylmethylsulfanyl)ethylamino]-1H-pyrimidin-6-one
PubChem CID12951597
Molecular FormulaC18H20N4O2S2
Molecular Weight388.52 g/mol
Exact Mass388.10
IUPAC Name5-[(4-methoxyphenyl)methyl]-2-[2-(1,2-thiazol-3-ylmethylsulfanyl)ethylamino]-1H-pyrimidin-6-one
SMILESCOc1ccc(Cc2cnc(NCCSCc3ccsn3)[nH]c2=O)cc1
InChIInChI=1S/C18H20N4O2S2/c1-24-16-4-2-13(3-5-16)10-14-11-20-18(21-17(14)23)19-7-9-25-12-15-6-8-26-22-15/h2-6,8,11H,7,9-10,12H2,1H3,(H2,19,20,21,23)
InChIKeyJUOJPKSDUODKRD-UHFFFAOYSA-N
XLogP3.17
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxyphenyl)methyl]-2-[2-(1,2-thiazol-3-ylmethylsulfanyl)ethylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-[(4-methoxyphenyl)methyl]-2-[2-(1,2-thiazol-3-ylmethylsulfanyl)ethylamino]-1H-pyrimidin-6-one (CID 12951597) is 5-[(4-methoxyphenyl)methyl]-2-[2-(1,2-thiazol-3-ylmethylsulfanyl)ethylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(4-methoxyphenyl)methyl]-2-[2-(1,2-thiazol-3-ylmethylsulfanyl)ethylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(4-methoxyphenyl)methyl]-2-[2-(1,2-thiazol-3-ylmethylsulfanyl)ethylamino]-1H-pyrimidin-6-one is COc1ccc(Cc2cnc(NCCSCc3ccsn3)[nH]c2=O)cc1.
What is the InChIKey of 5-[(4-methoxyphenyl)methyl]-2-[2-(1,2-thiazol-3-ylmethylsulfanyl)ethylamino]-1H-pyrimidin-6-one?
The InChIKey is JUOJPKSDUODKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S2/c1-24-16-4-2-13(3-5-16)10-14-11-20-18(21-17(14)23)19-7-9-25-12-15-6-8-26-22-15/h2-6,8,11H,7,9-10,12H2,1H3,(H2,19,20,21,23).
What are the key properties of 5-[(4-methoxyphenyl)methyl]-2-[2-(1,2-thiazol-3-ylmethylsulfanyl)ethylamino]-1H-pyrimidin-6-one?
5-[(4-methoxyphenyl)methyl]-2-[2-(1,2-thiazol-3-ylmethylsulfanyl)ethylamino]-1H-pyrimidin-6-one has a molecular weight of 388.52 g/mol, XLogP of 3.17, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxyphenyl)methyl]-2-[2-(1,2-thiazol-3-ylmethylsulfanyl)ethylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 12951597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).