6-hydroxy-1-(3-methylphenyl)-2-sulfanylidene-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]pyrimidin-4-one

C20H19N3O2S — CID 1395183

IUPAC6-hydroxy-1-(3-methylphenyl)-2-sulfanylidene-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]pyrimidin-4-one
SMILESCc1cccc(-n2c(O)c([C@H]3NCCc4ccccc43)c(=O)[nH]c2=S)c1
InChIInChI=1S/C20H19N3O2S/c1-12-5-4-7-14(11-12)23-19(25)16(18(24)22-20(23)26)17-15-8-3-2-6-13(15)9-10-21-17/h2-8,11,17,21,25H,9-10H2,1H3,(H,22,24,26)/t17-/m0/s1
InChIKeyROLXRNLWIVDGFI-KRWDZBQOSA-N
MW365.46 g/mol
LogP3.14
Rot. Bonds2

About 6-hydroxy-1-(3-methylphenyl)-2-sulfanylidene-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]pyrimidin-4-one

6-hydroxy-1-(3-methylphenyl)-2-sulfanylidene-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]pyrimidin-4-one (PubChem CID 1395183) has the molecular formula C20H19N3O2S and a molecular weight of 365.46 g/mol. Its IUPAC name is 6-hydroxy-1-(3-methylphenyl)-2-sulfanylidene-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]pyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-1-(3-methylphenyl)-2-sulfanylidene-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]pyrimidin-4-one
PubChem CID1395183
Molecular FormulaC20H19N3O2S
Molecular Weight365.46 g/mol
Exact Mass365.12
IUPAC Name6-hydroxy-1-(3-methylphenyl)-2-sulfanylidene-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]pyrimidin-4-one
SMILESCc1cccc(-n2c(O)c([C@H]3NCCc4ccccc43)c(=O)[nH]c2=S)c1
InChIInChI=1S/C20H19N3O2S/c1-12-5-4-7-14(11-12)23-19(25)16(18(24)22-20(23)26)17-15-8-3-2-6-13(15)9-10-21-17/h2-8,11,17,21,25H,9-10H2,1H3,(H,22,24,26)/t17-/m0/s1
InChIKeyROLXRNLWIVDGFI-KRWDZBQOSA-N
XLogP3.14
TPSA70.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidene-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)pyrimidin-4-one
CID 3402133
5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-1-(3-methylphenyl)pyrimidine-2,4-dione
CID 3326759
5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-1-(3-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 3479756
5-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-6-hydroxy-1-(3-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 1390549
5-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-1-(3,5-dimethylphenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 1400871
6-hydroxy-1-(2-methylphenyl)-5-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]pyrimidine-2,4-dione
CID 823995
5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-1-(2-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 3842151
1-benzyl-6-hydroxy-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)pyrimidine-2,4-dione
CID 4308568
6-hydroxy-1-prop-2-enyl-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]pyrimidine-2,4-dione
CID 940167
5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-1-(3,4-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 5131004
6-hydroxy-1-(3-methylphenyl)-5-[(4-methylpiperazin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 1397512
1-(4-ethylphenyl)-6-hydroxy-2-sulfanylidene-5-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]pyrimidin-4-one
CID 1427783

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-1-(3-methylphenyl)-2-sulfanylidene-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]pyrimidin-4-one?
The IUPAC name of 6-hydroxy-1-(3-methylphenyl)-2-sulfanylidene-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]pyrimidin-4-one (CID 1395183) is 6-hydroxy-1-(3-methylphenyl)-2-sulfanylidene-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]pyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-1-(3-methylphenyl)-2-sulfanylidene-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]pyrimidin-4-one?
The canonical SMILES for 6-hydroxy-1-(3-methylphenyl)-2-sulfanylidene-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]pyrimidin-4-one is Cc1cccc(-n2c(O)c([C@H]3NCCc4ccccc43)c(=O)[nH]c2=S)c1.
What is the InChIKey of 6-hydroxy-1-(3-methylphenyl)-2-sulfanylidene-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]pyrimidin-4-one?
The InChIKey is ROLXRNLWIVDGFI-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H19N3O2S/c1-12-5-4-7-14(11-12)23-19(25)16(18(24)22-20(23)26)17-15-8-3-2-6-13(15)9-10-21-17/h2-8,11,17,21,25H,9-10H2,1H3,(H,22,24,26)/t17-/m0/s1.
What are the key properties of 6-hydroxy-1-(3-methylphenyl)-2-sulfanylidene-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]pyrimidin-4-one?
6-hydroxy-1-(3-methylphenyl)-2-sulfanylidene-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]pyrimidin-4-one has a molecular weight of 365.46 g/mol, XLogP of 3.14, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1-(3-methylphenyl)-2-sulfanylidene-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]pyrimidin-4-one is sourced from PubChem (CID 1395183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).