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

C12H17N3O2 — CID 171386557

IUPAC2-(3-methylbutyl)-3,5,6,7-tetrahydropyrido[3,4-d]pyrimidine-4,8-dione
SMILESCC(C)CCc1nc2c(c(=O)[nH]1)CCNC2=O
InChIInChI=1S/C12H17N3O2/c1-7(2)3-4-9-14-10-8(11(16)15-9)5-6-13-12(10)17/h7H,3-6H2,1-2H3,(H,13,17)(H,14,15,16)
InChIKeyFCSRMCBBOFPVOY-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.64
Rot. Bonds3

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

2-(3-methylbutyl)-3,5,6,7-tetrahydropyrido[3,4-d]pyrimidine-4,8-dione (PubChem CID 171386557) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 2-(3-methylbutyl)-3,5,6,7-tetrahydropyrido[3,4-d]pyrimidine-4,8-dione.

Molecular Properties

Compound Name2-(3-methylbutyl)-3,5,6,7-tetrahydropyrido[3,4-d]pyrimidine-4,8-dione
PubChem CID171386557
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name2-(3-methylbutyl)-3,5,6,7-tetrahydropyrido[3,4-d]pyrimidine-4,8-dione
SMILESCC(C)CCc1nc2c(c(=O)[nH]1)CCNC2=O
InChIInChI=1S/C12H17N3O2/c1-7(2)3-4-9-14-10-8(11(16)15-9)5-6-13-12(10)17/h7H,3-6H2,1-2H3,(H,13,17)(H,14,15,16)
InChIKeyFCSRMCBBOFPVOY-UHFFFAOYSA-N
XLogP0.64
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3,5,6,7-tetrahydropyrido[3,4-d]pyrimidine-4,8-dione
CID 170508633
2-(pyridin-3-ylmethyl)-3,5,6,7-tetrahydropyrido[3,4-d]pyrimidine-4,8-dione
CID 171387757
4-hydroxy-5-iodo-2-(3-methylbutyl)-1H-pyrimidin-6-one
CID 66286976
2-ethyl-1,5,6,7-tetrahydroimidazo[4,5-c]pyridin-4-one
CID 139516327
4-[[(2S)-2-aminopropyl]amino]-2-methyl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171387795
4-(2-methylazetidin-1-yl)-2-(2-methylpropyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171385818
N-methyl-2-[methyl-[2-(2-methylpropyl)-8-oxo-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]acetamide
CID 171388762
4-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-2-(2-methylpropyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171389614
2-propan-2-yl-4-(pyridin-4-ylmethylamino)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171387910
2-(2-cyclopentylethyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
CID 50978760
4-[[[2-(2-methylpropyl)-8-oxo-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]benzonitrile
CID 171909532
2-(2-methylpropyl)-4-(4-pyrazin-2-ylpiperazin-1-yl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171913346

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutyl)-3,5,6,7-tetrahydropyrido[3,4-d]pyrimidine-4,8-dione?
The IUPAC name of 2-(3-methylbutyl)-3,5,6,7-tetrahydropyrido[3,4-d]pyrimidine-4,8-dione (CID 171386557) is 2-(3-methylbutyl)-3,5,6,7-tetrahydropyrido[3,4-d]pyrimidine-4,8-dione.
What is the SMILES notation for 2-(3-methylbutyl)-3,5,6,7-tetrahydropyrido[3,4-d]pyrimidine-4,8-dione?
The canonical SMILES for 2-(3-methylbutyl)-3,5,6,7-tetrahydropyrido[3,4-d]pyrimidine-4,8-dione is CC(C)CCc1nc2c(c(=O)[nH]1)CCNC2=O.
What is the InChIKey of 2-(3-methylbutyl)-3,5,6,7-tetrahydropyrido[3,4-d]pyrimidine-4,8-dione?
The InChIKey is FCSRMCBBOFPVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-7(2)3-4-9-14-10-8(11(16)15-9)5-6-13-12(10)17/h7H,3-6H2,1-2H3,(H,13,17)(H,14,15,16).
What are the key properties of 2-(3-methylbutyl)-3,5,6,7-tetrahydropyrido[3,4-d]pyrimidine-4,8-dione?
2-(3-methylbutyl)-3,5,6,7-tetrahydropyrido[3,4-d]pyrimidine-4,8-dione has a molecular weight of 235.29 g/mol, XLogP of 0.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)-3,5,6,7-tetrahydropyrido[3,4-d]pyrimidine-4,8-dione is sourced from PubChem (CID 171386557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).