7-[(2,4-dihydroxy-6-methylphenyl)methyl]-2-thiophen-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C19H19N3O3S — CID 135863662

IUPAC7-[(2,4-dihydroxy-6-methylphenyl)methyl]-2-thiophen-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCc1cc(O)cc(O)c1CN1CCc2c(nc(-c3cccs3)[nH]c2=O)C1
InChIInChI=1S/C19H19N3O3S/c1-11-7-12(23)8-16(24)14(11)9-22-5-4-13-15(10-22)20-18(21-19(13)25)17-3-2-6-26-17/h2-3,6-8,23-24H,4-5,9-10H2,1H3,(H,20,21,25)
InChIKeySSLRXHRJILQZKX-UHFFFAOYSA-N
MW369.45 g/mol
LogP2.78
Rot. Bonds3

About 7-[(2,4-dihydroxy-6-methylphenyl)methyl]-2-thiophen-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

7-[(2,4-dihydroxy-6-methylphenyl)methyl]-2-thiophen-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135863662) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is 7-[(2,4-dihydroxy-6-methylphenyl)methyl]-2-thiophen-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(2,4-dihydroxy-6-methylphenyl)methyl]-2-thiophen-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135863662
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Name7-[(2,4-dihydroxy-6-methylphenyl)methyl]-2-thiophen-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCc1cc(O)cc(O)c1CN1CCc2c(nc(-c3cccs3)[nH]c2=O)C1
InChIInChI=1S/C19H19N3O3S/c1-11-7-12(23)8-16(24)14(11)9-22-5-4-13-15(10-22)20-18(21-19(13)25)17-3-2-6-26-17/h2-3,6-8,23-24H,4-5,9-10H2,1H3,(H,20,21,25)
InChIKeySSLRXHRJILQZKX-UHFFFAOYSA-N
XLogP2.78
TPSA89.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

7-[(2,5-dihydroxyphenyl)methyl]-2-thiophen-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863862
7-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-2-thiophen-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864282
7-[(4-methylthiophen-2-yl)methyl]-2-thiophen-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866522
7-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-thiophen-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863982
7-[(3,5-difluorophenyl)methyl]-2-thiophen-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865200
6-[(2,6-dimethylphenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917365
6-[(2,4-dihydroxy-6-methylphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916951
7-(ethoxymethyl)-2-thiophen-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866122
6-[(2-chloro-6-methylphenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917625
6-[(2,3-dihydroxyphenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916685
7-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-thiophen-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865360
6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861869

Frequently Asked Questions

What is the IUPAC name of 7-[(2,4-dihydroxy-6-methylphenyl)methyl]-2-thiophen-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(2,4-dihydroxy-6-methylphenyl)methyl]-2-thiophen-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135863662) is 7-[(2,4-dihydroxy-6-methylphenyl)methyl]-2-thiophen-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(2,4-dihydroxy-6-methylphenyl)methyl]-2-thiophen-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(2,4-dihydroxy-6-methylphenyl)methyl]-2-thiophen-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is Cc1cc(O)cc(O)c1CN1CCc2c(nc(-c3cccs3)[nH]c2=O)C1.
What is the InChIKey of 7-[(2,4-dihydroxy-6-methylphenyl)methyl]-2-thiophen-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is SSLRXHRJILQZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-11-7-12(23)8-16(24)14(11)9-22-5-4-13-15(10-22)20-18(21-19(13)25)17-3-2-6-26-17/h2-3,6-8,23-24H,4-5,9-10H2,1H3,(H,20,21,25).
What are the key properties of 7-[(2,4-dihydroxy-6-methylphenyl)methyl]-2-thiophen-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(2,4-dihydroxy-6-methylphenyl)methyl]-2-thiophen-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 369.45 g/mol, XLogP of 2.78, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,4-dihydroxy-6-methylphenyl)methyl]-2-thiophen-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135863662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).