1-[2-(3-methylphenyl)ethyl]-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-4-one

C18H18N4OS — CID 59900363

IUPAC1-[2-(3-methylphenyl)ethyl]-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-4-one
SMILESCc1cccc(CCn2cc(Cc3cncnc3)c(=O)[nH]c2=S)c1
InChIInChI=1S/C18H18N4OS/c1-13-3-2-4-14(7-13)5-6-22-11-16(17(23)21-18(22)24)8-15-9-19-12-20-10-15/h2-4,7,9-12H,5-6,8H2,1H3,(H,21,23,24)
InChIKeyQPXRSZMAPNRNJC-UHFFFAOYSA-N
MW338.44 g/mol
LogP2.84
Rot. Bonds5

About 1-[2-(3-methylphenyl)ethyl]-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-4-one

1-[2-(3-methylphenyl)ethyl]-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 59900363) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is 1-[2-(3-methylphenyl)ethyl]-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-[2-(3-methylphenyl)ethyl]-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID59900363
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC Name1-[2-(3-methylphenyl)ethyl]-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-4-one
SMILESCc1cccc(CCn2cc(Cc3cncnc3)c(=O)[nH]c2=S)c1
InChIInChI=1S/C18H18N4OS/c1-13-3-2-4-14(7-13)5-6-22-11-16(17(23)21-18(22)24)8-15-9-19-12-20-10-15/h2-4,7,9-12H,5-6,8H2,1H3,(H,21,23,24)
InChIKeyQPXRSZMAPNRNJC-UHFFFAOYSA-N
XLogP2.84
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxyethyl)-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-4-one
CID 18470319
1-[(4-bromophenyl)methyl]-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-4-one
CID 18470197
5-benzyl-1-(pyridin-3-ylmethyl)-2-sulfanylidenepyrimidin-4-one
CID 18470481
5-methyl-3-(2-pyridin-3-ylethyl)-1H-imidazole-2-thione
CID 81334784
ethyl 5-[4-oxo-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-1-yl]furan-2-carboxylate
CID 59909021
3-(3-methylphenyl)-1-pyrimidin-5-ylpropan-1-one
CID 105085449
3-[2-(3-methylphenyl)ethyl]-1H-imidazol-2-one
CID 103125537
5-(chloromethyl)-1-[2-(3-methylphenyl)ethyl]imidazole
CID 66151874
6-methyl-3-[2-(3-methylphenyl)ethyl]-1H-benzimidazole-2-thione
CID 63547293
1-(3-methylphenyl)-5-(1-methylpyrazol-4-yl)pentan-3-one
CID 103023672
3-[2-(3-methylphenyl)ethyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 62312858
1-(2-pyridin-3-ylethyl)-2-sulfanylidenepyrimidin-4-one
CID 62403614

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methylphenyl)ethyl]-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-[2-(3-methylphenyl)ethyl]-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-4-one (CID 59900363) is 1-[2-(3-methylphenyl)ethyl]-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-[2-(3-methylphenyl)ethyl]-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-[2-(3-methylphenyl)ethyl]-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-4-one is Cc1cccc(CCn2cc(Cc3cncnc3)c(=O)[nH]c2=S)c1.
What is the InChIKey of 1-[2-(3-methylphenyl)ethyl]-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is QPXRSZMAPNRNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-13-3-2-4-14(7-13)5-6-22-11-16(17(23)21-18(22)24)8-15-9-19-12-20-10-15/h2-4,7,9-12H,5-6,8H2,1H3,(H,21,23,24).
What are the key properties of 1-[2-(3-methylphenyl)ethyl]-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-4-one?
1-[2-(3-methylphenyl)ethyl]-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 338.44 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methylphenyl)ethyl]-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 59900363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).