2-(pyridin-3-ylmethyl)-3,5,6,7-tetrahydropyrido[3,4-d]pyrimidine-4,8-dione

C13H12N4O2 — CID 171387757

IUPAC2-(pyridin-3-ylmethyl)-3,5,6,7-tetrahydropyrido[3,4-d]pyrimidine-4,8-dione
SMILESO=C1NCCc2c1nc(Cc1cccnc1)[nH]c2=O
InChIInChI=1S/C13H12N4O2/c18-12-9-3-5-15-13(19)11(9)16-10(17-12)6-8-2-1-4-14-7-8/h1-2,4,7H,3,5-6H2,(H,15,19)(H,16,17,18)
InChIKeyHNDSIJNPWPWUEC-UHFFFAOYSA-N
MW256.26 g/mol
LogP0.04
Rot. Bonds2

About 2-(pyridin-3-ylmethyl)-3,5,6,7-tetrahydropyrido[3,4-d]pyrimidine-4,8-dione

2-(pyridin-3-ylmethyl)-3,5,6,7-tetrahydropyrido[3,4-d]pyrimidine-4,8-dione (PubChem CID 171387757) has the molecular formula C13H12N4O2 and a molecular weight of 256.26 g/mol. Its IUPAC name is 2-(pyridin-3-ylmethyl)-3,5,6,7-tetrahydropyrido[3,4-d]pyrimidine-4,8-dione.

Molecular Properties

Compound Name2-(pyridin-3-ylmethyl)-3,5,6,7-tetrahydropyrido[3,4-d]pyrimidine-4,8-dione
PubChem CID171387757
Molecular FormulaC13H12N4O2
Molecular Weight256.26 g/mol
Exact Mass256.10
IUPAC Name2-(pyridin-3-ylmethyl)-3,5,6,7-tetrahydropyrido[3,4-d]pyrimidine-4,8-dione
SMILESO=C1NCCc2c1nc(Cc1cccnc1)[nH]c2=O
InChIInChI=1S/C13H12N4O2/c18-12-9-3-5-15-13(19)11(9)16-10(17-12)6-8-2-1-4-14-7-8/h1-2,4,7H,3,5-6H2,(H,15,19)(H,16,17,18)
InChIKeyHNDSIJNPWPWUEC-UHFFFAOYSA-N
XLogP0.04
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-methylbutyl)-3,5,6,7-tetrahydropyrido[3,4-d]pyrimidine-4,8-dione
CID 171386557
5-ethyl-4-hydroxy-2-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one
CID 55215281
2-amino-3,5,6,7-tetrahydropyrido[3,4-d]pyrimidine-4,8-dione
CID 170508633
2-methyl-7-(pyridin-3-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135867243
2-(naphthalen-2-ylmethyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
CID 72939252
3-(pyridin-3-ylmethyl)pyridine
CID 14762640
2-pyridin-3-yl-4-(5,6,7,8-tetrahydronaphthalen-2-ylmethylamino)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171385384
2-pyridin-3-yl-4-[[4-(trifluoromethyl)phenyl]methylamino]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171387424
3-[[5-(2,3-dichlorophenyl)-4-phenyl-1H-imidazol-2-yl]methyl]pyridine
CID 150611766
2-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
CID 72869530
2-pyridin-3-yl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethylamino)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171912116
3-(pyridin-3-ylmethyl)-1H-pyridazin-6-one
CID 106521313

Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-3-ylmethyl)-3,5,6,7-tetrahydropyrido[3,4-d]pyrimidine-4,8-dione?
The IUPAC name of 2-(pyridin-3-ylmethyl)-3,5,6,7-tetrahydropyrido[3,4-d]pyrimidine-4,8-dione (CID 171387757) is 2-(pyridin-3-ylmethyl)-3,5,6,7-tetrahydropyrido[3,4-d]pyrimidine-4,8-dione.
What is the SMILES notation for 2-(pyridin-3-ylmethyl)-3,5,6,7-tetrahydropyrido[3,4-d]pyrimidine-4,8-dione?
The canonical SMILES for 2-(pyridin-3-ylmethyl)-3,5,6,7-tetrahydropyrido[3,4-d]pyrimidine-4,8-dione is O=C1NCCc2c1nc(Cc1cccnc1)[nH]c2=O.
What is the InChIKey of 2-(pyridin-3-ylmethyl)-3,5,6,7-tetrahydropyrido[3,4-d]pyrimidine-4,8-dione?
The InChIKey is HNDSIJNPWPWUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2/c18-12-9-3-5-15-13(19)11(9)16-10(17-12)6-8-2-1-4-14-7-8/h1-2,4,7H,3,5-6H2,(H,15,19)(H,16,17,18).
What are the key properties of 2-(pyridin-3-ylmethyl)-3,5,6,7-tetrahydropyrido[3,4-d]pyrimidine-4,8-dione?
2-(pyridin-3-ylmethyl)-3,5,6,7-tetrahydropyrido[3,4-d]pyrimidine-4,8-dione has a molecular weight of 256.26 g/mol, XLogP of 0.04, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-3-ylmethyl)-3,5,6,7-tetrahydropyrido[3,4-d]pyrimidine-4,8-dione is sourced from PubChem (CID 171387757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).