3-pentan-3-yl-1H-pyrido[3,4-d]pyrimidine-2,4-dione

C12H15N3O2 — CID 167006247

IUPAC3-pentan-3-yl-1H-pyrido[3,4-d]pyrimidine-2,4-dione
SMILESCCC(CC)n1c(=O)[nH]c2cnccc2c1=O
InChIInChI=1S/C12H15N3O2/c1-3-8(4-2)15-11(16)9-5-6-13-7-10(9)14-12(15)17/h5-8H,3-4H2,1-2H3,(H,14,17)
InChIKeyJNYXEHUZSFIUIM-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.45
Rot. Bonds3

About 3-pentan-3-yl-1H-pyrido[3,4-d]pyrimidine-2,4-dione

3-pentan-3-yl-1H-pyrido[3,4-d]pyrimidine-2,4-dione (PubChem CID 167006247) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 3-pentan-3-yl-1H-pyrido[3,4-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-pentan-3-yl-1H-pyrido[3,4-d]pyrimidine-2,4-dione
PubChem CID167006247
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name3-pentan-3-yl-1H-pyrido[3,4-d]pyrimidine-2,4-dione
SMILESCCC(CC)n1c(=O)[nH]c2cnccc2c1=O
InChIInChI=1S/C12H15N3O2/c1-3-8(4-2)15-11(16)9-5-6-13-7-10(9)14-12(15)17/h5-8H,3-4H2,1-2H3,(H,14,17)
InChIKeyJNYXEHUZSFIUIM-UHFFFAOYSA-N
XLogP1.45
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8-ethyl-6-iodo-9H-pyrido[3,4-b]indole
CID 70884000
(2R)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(2,4-dioxo-1H-pyrido[3,4-d]pyrimidin-3-yl)-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide
CID 177352139
methyl (2S)-3-[8-(2,4-dioxo-1H-pyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-2-(methylamino)propanoate
CID 159655392
6-fluoro-1-pentan-3-yl-3H-imidazo[4,5-b]pyridin-2-one
CID 25093762
4-bromo-1H-1,7-naphthyridin-2-one
CID 66631901
1-(2-phenylethyl)-3H-imidazo[4,5-c]pyridin-2-one
CID 70318245
6-but-2-en-2-yl-1-pentan-3-yl-3H-imidazo[4,5-b]pyridin-2-one
CID 68738322
methyl 2-(2,4-dioxo-1H-pyrido[4,3-d]pyrimidin-3-yl)acetate
CID 176610283
3-pentan-3-yl-5-prop-1-enyl-1H-imidazo[4,5-b]pyrazin-2-one
CID 66864103
7-chloro-3-propan-2-yl-1H-quinazoline-2,4-dione
CID 117261622
4-chloro-2-ethylpyrido[3,4-d]pyridazin-1-one
CID 171631017
8-chloro-5H-benzo[c][1,7]naphthyridin-6-one
CID 134324107

Frequently Asked Questions

What is the IUPAC name of 3-pentan-3-yl-1H-pyrido[3,4-d]pyrimidine-2,4-dione?
The IUPAC name of 3-pentan-3-yl-1H-pyrido[3,4-d]pyrimidine-2,4-dione (CID 167006247) is 3-pentan-3-yl-1H-pyrido[3,4-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-pentan-3-yl-1H-pyrido[3,4-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-pentan-3-yl-1H-pyrido[3,4-d]pyrimidine-2,4-dione is CCC(CC)n1c(=O)[nH]c2cnccc2c1=O.
What is the InChIKey of 3-pentan-3-yl-1H-pyrido[3,4-d]pyrimidine-2,4-dione?
The InChIKey is JNYXEHUZSFIUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-3-8(4-2)15-11(16)9-5-6-13-7-10(9)14-12(15)17/h5-8H,3-4H2,1-2H3,(H,14,17).
What are the key properties of 3-pentan-3-yl-1H-pyrido[3,4-d]pyrimidine-2,4-dione?
3-pentan-3-yl-1H-pyrido[3,4-d]pyrimidine-2,4-dione has a molecular weight of 233.27 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentan-3-yl-1H-pyrido[3,4-d]pyrimidine-2,4-dione is sourced from PubChem (CID 167006247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).