butyl 2-(dimethylamino)-4-oxo-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7(3H)-carboxylate

C14H22N4O3 — CID 135990889

IUPACbutyl 2-(dimethylamino)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCCCCOC(=O)N1CCC2=C(C1)N=C(NC2=O)N(C)C
InChIInChI=1S/C14H22N4O3/c1-4-5-8-21-14(20)18-7-6-10-11(9-18)15-13(17(2)3)16-12(10)19/h4-9H2,1-3H3,(H,15,16,19)
InChIKeySABKXSQFIZZXMF-UHFFFAOYSA-N
MW294.35 g/mol
LogP0.30
Rot. Bonds5

About butyl 2-(dimethylamino)-4-oxo-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7(3H)-carboxylate

butyl 2-(dimethylamino)-4-oxo-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7(3H)-carboxylate (PubChem CID 135990889) has the molecular formula C14H22N4O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is butyl 2-(dimethylamino)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Namebutyl 2-(dimethylamino)-4-oxo-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7(3H)-carboxylate
PubChem CID135990889
Molecular FormulaC14H22N4O3
Molecular Weight294.35 g/mol
Exact Mass294.17
IUPAC Namebutyl 2-(dimethylamino)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCCCCOC(=O)N1CCC2=C(C1)N=C(NC2=O)N(C)C
InChIInChI=1S/C14H22N4O3/c1-4-5-8-21-14(20)18-7-6-10-11(9-18)15-13(17(2)3)16-12(10)19/h4-9H2,1-3H3,(H,15,16,19)
InChIKeySABKXSQFIZZXMF-UHFFFAOYSA-N
XLogP0.30
TPSA74.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity496

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butyl 2-(dimethylamino)-4-oxo-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7(3H)-carboxylate with MolForge

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Related Compounds

tert-butyl 4-hydroxy-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 135741723
Methyl 4-hydroxy-2-((2-hydroxyethyl)(methyl)amino)-5,8-dihydropyrido[3,4-d]pyrimidine-7(6H)-carboxylate
CID 135408991
2-(dimethylamino)-7-(4,4,4-trifluorobutanoyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one
CID 136185497
7-(2-Methylpropanoyl)-2-morpholin-4-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136000256
7-(2-Methylpropanoyl)-2-pyrrolidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136707028
7-(2,2-Dimethylpropanoyl)-2-pyrrolidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 137095089
tert-butyl 2-[(2,2-dimethylpropanoyl)amino]-4-hydroxy-5,8-dihydropyrido[3,4-d]pyrimidine-7(6H)-carboxylate
CID 135950227
tert-butyl 2-(4-methylpiperazin-1-yl)-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxylate
CID 136228016
tert-butyl 2-amino-4-hydroxy-5,8-dihydropyrido[3,4-d]pyrimidine-7(6H)-carboxylate
CID 136311441
2-Amino-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylic acid
CID 136346525
Tert-butyl 2-(dimethylamino)-4-oxo-4,5,6,8-tetrahydropyrido[3,4-D]pyrimidine-7(1H)-carboxylate
CID 136614149
Butyl 4-hydroxy-5,6-dihydropyrido[3,4-d]pyrimidine-7(8H)-carboxylate
CID 137198209

Frequently Asked Questions

What is the IUPAC name of butyl 2-(dimethylamino)-4-oxo-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7(3H)-carboxylate?
The IUPAC name of butyl 2-(dimethylamino)-4-oxo-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7(3H)-carboxylate (CID 135990889) is butyl 2-(dimethylamino)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for butyl 2-(dimethylamino)-4-oxo-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7(3H)-carboxylate?
The canonical SMILES for butyl 2-(dimethylamino)-4-oxo-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7(3H)-carboxylate is CCCCOC(=O)N1CCC2=C(C1)N=C(NC2=O)N(C)C.
What is the InChIKey of butyl 2-(dimethylamino)-4-oxo-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7(3H)-carboxylate?
The InChIKey is SABKXSQFIZZXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-4-5-8-21-14(20)18-7-6-10-11(9-18)15-13(17(2)3)16-12(10)19/h4-9H2,1-3H3,(H,15,16,19).
What are the key properties of butyl 2-(dimethylamino)-4-oxo-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7(3H)-carboxylate?
butyl 2-(dimethylamino)-4-oxo-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7(3H)-carboxylate has a molecular weight of 294.35 g/mol, XLogP of 0.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(dimethylamino)-4-oxo-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7(3H)-carboxylate is sourced from PubChem (CID 135990889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).