methyl 2-(1-ethoxybutyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylate

C15H23N3O3 — CID 114741842

IUPACmethyl 2-(1-ethoxybutyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylate
SMILESCCCC(OCC)c1nc2c(c(C(=O)OC)n1)CCNC2
InChIInChI=1S/C15H23N3O3/c1-4-6-12(21-5-2)14-17-11-9-16-8-7-10(11)13(18-14)15(19)20-3/h12,16H,4-9H2,1-3H3
InChIKeyXOCOCHBXEAXBSK-UHFFFAOYSA-N
MW293.37 g/mol
LogP1.79
Rot. Bonds6

About methyl 2-(1-ethoxybutyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylate

methyl 2-(1-ethoxybutyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylate (PubChem CID 114741842) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is methyl 2-(1-ethoxybutyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1-ethoxybutyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylate
PubChem CID114741842
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Namemethyl 2-(1-ethoxybutyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylate
SMILESCCCC(OCC)c1nc2c(c(C(=O)OC)n1)CCNC2
InChIInChI=1S/C15H23N3O3/c1-4-6-12(21-5-2)14-17-11-9-16-8-7-10(11)13(18-14)15(19)20-3/h12,16H,4-9H2,1-3H3
InChIKeyXOCOCHBXEAXBSK-UHFFFAOYSA-N
XLogP1.79
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1-methoxybutyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid
CID 114743065
2-(1-ethoxy-2,2-dimethylpropyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid
CID 114743108
2-(1-ethoxybutyl)-4-propan-2-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 114738899
methyl 2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylate
CID 114741952
methyl 2-pyrrolidin-1-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylate
CID 114741856
ethyl 2-butan-2-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate
CID 114738102
2-(1-ethoxybutyl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine
CID 106472079
2-(1-methoxybutyl)-4-propyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 114741127
N-(2-ethylpentyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxamide
CID 143544161
2-(1-methoxypropyl)-4-propyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 114741092
methyl 2-(5-bromo-2-pyridinyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate
CID 114738247
methyl 2-(2-methylpropylsulfanylmethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-4-carboxylate
CID 114741475

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-ethoxybutyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylate?
The IUPAC name of methyl 2-(1-ethoxybutyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylate (CID 114741842) is methyl 2-(1-ethoxybutyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 2-(1-ethoxybutyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 2-(1-ethoxybutyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylate is CCCC(OCC)c1nc2c(c(C(=O)OC)n1)CCNC2.
What is the InChIKey of methyl 2-(1-ethoxybutyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylate?
The InChIKey is XOCOCHBXEAXBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-4-6-12(21-5-2)14-17-11-9-16-8-7-10(11)13(18-14)15(19)20-3/h12,16H,4-9H2,1-3H3.
What are the key properties of methyl 2-(1-ethoxybutyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylate?
methyl 2-(1-ethoxybutyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylate has a molecular weight of 293.37 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-ethoxybutyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylate is sourced from PubChem (CID 114741842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).