3-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C12H13N3OS — CID 103483776

IUPAC3-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1c2c(ncn1Cc1cccs1)CNCC2
InChIInChI=1S/C12H13N3OS/c16-12-10-3-4-13-6-11(10)14-8-15(12)7-9-2-1-5-17-9/h1-2,5,8,13H,3-4,6-7H2
InChIKeyFXUHTMALIAUFIZ-UHFFFAOYSA-N
MW247.32 g/mol
LogP1.00
Rot. Bonds2

About 3-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

3-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 103483776) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 3-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID103483776
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name3-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1c2c(ncn1Cc1cccs1)CNCC2
InChIInChI=1S/C12H13N3OS/c16-12-10-3-4-13-6-11(10)14-8-15(12)7-9-2-1-5-17-9/h1-2,5,8,13H,3-4,6-7H2
InChIKeyFXUHTMALIAUFIZ-UHFFFAOYSA-N
XLogP1.00
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-bromophenyl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 103483539
3-(2-pyridin-3-ylethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 103483909
3-[(5-bromo-3-pyridinyl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 103483559
3-(3-pyrrolidin-1-ylpropyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 103483592
3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 103483835
3-[2-(2-methylimidazol-1-yl)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 103483907
3-[2-(2-hydroxyethoxy)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 103483787
2-(4-oxo-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl)-N-propan-2-ylacetamide
CID 103483635
3-(3-imidazol-1-ylpropyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 103483663
3-ethyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 83670995
2-oxo-1-(thiophen-2-ylmethyl)pyridine-3-carbonitrile
CID 102974949
4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 70733293

Frequently Asked Questions

What is the IUPAC name of 3-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 3-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 103483776) is 3-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 3-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is O=c1c2c(ncn1Cc1cccs1)CNCC2.
What is the InChIKey of 3-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is FXUHTMALIAUFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c16-12-10-3-4-13-6-11(10)14-8-15(12)7-9-2-1-5-17-9/h1-2,5,8,13H,3-4,6-7H2.
What are the key properties of 3-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
3-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 247.32 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 103483776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).