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

C14H16N4OS — CID 24935599

IUPAC7-[(6-methyl-2-pyridinyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCc1cccc(CN2CCc3c([nH]c(=S)[nH]c3=O)C2)n1
InChIInChI=1S/C14H16N4OS/c1-9-3-2-4-10(15-9)7-18-6-5-11-12(8-18)16-14(20)17-13(11)19/h2-4H,5-8H2,1H3,(H2,16,17,19,20)
InChIKeyKLKVLAQCMPFSBC-UHFFFAOYSA-N
MW288.38 g/mol
LogP1.69
Rot. Bonds2

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

7-[(6-methyl-2-pyridinyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 24935599) has the molecular formula C14H16N4OS and a molecular weight of 288.38 g/mol. Its IUPAC name is 7-[(6-methyl-2-pyridinyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(6-methyl-2-pyridinyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID24935599
Molecular FormulaC14H16N4OS
Molecular Weight288.38 g/mol
Exact Mass288.10
IUPAC Name7-[(6-methyl-2-pyridinyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCc1cccc(CN2CCc3c([nH]c(=S)[nH]c3=O)C2)n1
InChIInChI=1S/C14H16N4OS/c1-9-3-2-4-10(15-9)7-18-6-5-11-12(8-18)16-14(20)17-13(11)19/h2-4H,5-8H2,1H3,(H2,16,17,19,20)
InChIKeyKLKVLAQCMPFSBC-UHFFFAOYSA-N
XLogP1.69
TPSA64.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 51.69
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

7-(furan-2-ylmethyl)-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 24935893
7-[(2,6-dichloro-3-pyridinyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 24935032
7-[(2,3-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 24931988
2-(2-methylpiperidin-1-yl)-7-[(6-methyl-2-pyridinyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135719730
7-[(3-fluoro-2-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 24934442
7-[(3-chloro-2-fluorophenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 24934002
1-[(6-methyl-2-pyridinyl)methyl]piperidin-4-one
CID 62307525
7-[(6-chloro-3-pyridinyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 24935536
7-[(2,5-difluorophenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 24932450
7-[(5-methyl-1H-indol-3-yl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 24935431
6-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24919666
6-[(5-methylthiophen-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24906759

Frequently Asked Questions

What is the IUPAC name of 7-[(6-methyl-2-pyridinyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(6-methyl-2-pyridinyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 24935599) is 7-[(6-methyl-2-pyridinyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(6-methyl-2-pyridinyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(6-methyl-2-pyridinyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is Cc1cccc(CN2CCc3c([nH]c(=S)[nH]c3=O)C2)n1.
What is the InChIKey of 7-[(6-methyl-2-pyridinyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is KLKVLAQCMPFSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS/c1-9-3-2-4-10(15-9)7-18-6-5-11-12(8-18)16-14(20)17-13(11)19/h2-4H,5-8H2,1H3,(H2,16,17,19,20).
What are the key properties of 7-[(6-methyl-2-pyridinyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(6-methyl-2-pyridinyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 288.38 g/mol, XLogP of 1.69, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(6-methyl-2-pyridinyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 24935599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).