butyl 4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate

C12H17N3O3 — CID 137198209

IUPACbutyl 4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCCCCOC(=O)N1CCc2c(nc[nH]c2=O)C1
InChIInChI=1S/C12H17N3O3/c1-2-3-6-18-12(17)15-5-4-9-10(7-15)13-8-14-11(9)16/h8H,2-7H2,1H3,(H,13,14,16)
InChIKeyUCTRTUBHNXYUMZ-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.06
Rot. Bonds3

About butyl 4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate

butyl 4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 137198209) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is butyl 4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Namebutyl 4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID137198209
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Namebutyl 4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCCCCOC(=O)N1CCc2c(nc[nH]c2=O)C1
InChIInChI=1S/C12H17N3O3/c1-2-3-6-18-12(17)15-5-4-9-10(7-15)13-8-14-11(9)16/h8H,2-7H2,1H3,(H,13,14,16)
InChIKeyUCTRTUBHNXYUMZ-UHFFFAOYSA-N
XLogP1.06
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-acetyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
CID 136380778
tert-butyl 4-hydroxy-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 135741723
tert-butyl 4-hydroxy-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxylate
CID 135965403
7-[(2S)-2,3,3-trimethylbutanoyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 164640445
3-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
CID 75480674
3-[3-(2,2,2-Trifluoroethoxy)propyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 103483587
butyl 2-(dimethylamino)-4-oxo-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7(3H)-carboxylate
CID 135990889
3-Tert-butyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 83883373
T-Butyl 4-hydroxy-7,8-dihydropyrido[4,3-D]pyrimidine-6(5H)-carboxylate
CID 135741713
tert-butyl 4-hydroxy-2-methyl-5,6-dihydropyrido[3,4-d]pyrimidine-7(8H)-carboxylate
CID 136011114
8-methyl-4-oxo-4,5,6,8-tetrahydro-3H-pyrido[3,4-d]pyrimidine-7-carboxylic acid tert-butyl ester
CID 136158780
tert-Butyl 6-methyl-4-oxo-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7(1H)-carboxylate
CID 136158782

Frequently Asked Questions

What is the IUPAC name of butyl 4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of butyl 4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate (CID 137198209) is butyl 4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for butyl 4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for butyl 4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate is CCCCOC(=O)N1CCc2c(nc[nH]c2=O)C1.
What is the InChIKey of butyl 4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is UCTRTUBHNXYUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-2-3-6-18-12(17)15-5-4-9-10(7-15)13-8-14-11(9)16/h8H,2-7H2,1H3,(H,13,14,16).
What are the key properties of butyl 4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate?
butyl 4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 251.29 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 137198209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).