6-[(2,3-dimethylphenoxy)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C16H19N3O2S — CID 24924384

IUPAC6-[(2,3-dimethylphenoxy)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1cccc(OCN2CCc3[nH]c(=S)[nH]c(=O)c3C2)c1C
InChIInChI=1S/C16H19N3O2S/c1-10-4-3-5-14(11(10)2)21-9-19-7-6-13-12(8-19)15(20)18-16(22)17-13/h3-5H,6-9H2,1-2H3,(H2,17,18,20,22)
InChIKeyKTMQUKMNCHSZAX-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.44
Rot. Bonds3

About 6-[(2,3-dimethylphenoxy)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[(2,3-dimethylphenoxy)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 24924384) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is 6-[(2,3-dimethylphenoxy)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(2,3-dimethylphenoxy)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID24924384
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name6-[(2,3-dimethylphenoxy)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1cccc(OCN2CCc3[nH]c(=S)[nH]c(=O)c3C2)c1C
InChIInChI=1S/C16H19N3O2S/c1-10-4-3-5-14(11(10)2)21-9-19-7-6-13-12(8-19)15(20)18-16(22)17-13/h3-5H,6-9H2,1-2H3,(H2,17,18,20,22)
InChIKeyKTMQUKMNCHSZAX-UHFFFAOYSA-N
XLogP2.44
TPSA61.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3-methoxyphenyl)ethyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
CID 44246365
6-(3-methoxybenzyl)-2-thioxo-2,3,5,6,7,8-hexahydropyrido[4,3-d]pyrimidin-4(1H)-one
CID 6621345
1-[2-(4-methoxyphenyl)ethyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
CID 44246357
1-[2-(2-methoxyphenyl)ethyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
CID 44246362
1-[2-(2,5-dimethoxyphenyl)ethyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
CID 44246367
1-[2-(2,3-dimethoxyphenyl)ethyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
CID 44246371
6-[[2-(Difluoromethoxy)phenyl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24925371
6-[(2-Fluoro-3-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24925476
6-[(2-Fluoro-5-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24925560
6-[(2-Fluoro-6-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24925623
6-[(4-Fluoro-3-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24927528
6-(2-methoxybenzyl)-2-thioxo-2,3,5,6,7,8-hexahydropyrido[4,3-d]pyrimidin-4(1H)-one
CID 24925853

Frequently Asked Questions

What is the IUPAC name of 6-[(2,3-dimethylphenoxy)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(2,3-dimethylphenoxy)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 24924384) is 6-[(2,3-dimethylphenoxy)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(2,3-dimethylphenoxy)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(2,3-dimethylphenoxy)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Cc1cccc(OCN2CCc3[nH]c(=S)[nH]c(=O)c3C2)c1C.
What is the InChIKey of 6-[(2,3-dimethylphenoxy)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is KTMQUKMNCHSZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-10-4-3-5-14(11(10)2)21-9-19-7-6-13-12(8-19)15(20)18-16(22)17-13/h3-5H,6-9H2,1-2H3,(H2,17,18,20,22).
What are the key properties of 6-[(2,3-dimethylphenoxy)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(2,3-dimethylphenoxy)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 317.41 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,3-dimethylphenoxy)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 24924384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).