7-O-tert-butyl 6-O-ethyl 4-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-6,7-dicarboxylate

C15H20ClN3O4 — CID 59394014

IUPAC7-O-tert-butyl 6-O-ethyl 4-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-6,7-dicarboxylate
SMILESCCOC(=O)C1Cc2c(Cl)ncnc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H20ClN3O4/c1-5-22-13(20)11-6-9-10(17-8-18-12(9)16)7-19(11)14(21)23-15(2,3)4/h8,11H,5-7H2,1-4H3
InChIKeyXFUJUWOCCMPRAL-UHFFFAOYSA-N
MW341.80 g/mol
LogP2.35
Rot. Bonds2

About 7-O-tert-butyl 6-O-ethyl 4-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-6,7-dicarboxylate

7-O-tert-butyl 6-O-ethyl 4-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-6,7-dicarboxylate (PubChem CID 59394014) has the molecular formula C15H20ClN3O4 and a molecular weight of 341.80 g/mol. Its IUPAC name is 7-O-tert-butyl 6-O-ethyl 4-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-6,7-dicarboxylate.

Molecular Properties

Compound Name7-O-tert-butyl 6-O-ethyl 4-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-6,7-dicarboxylate
PubChem CID59394014
Molecular FormulaC15H20ClN3O4
Molecular Weight341.80 g/mol
Exact Mass341.11
IUPAC Name7-O-tert-butyl 6-O-ethyl 4-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-6,7-dicarboxylate
SMILESCCOC(=O)C1Cc2c(Cl)ncnc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H20ClN3O4/c1-5-22-13(20)11-6-9-10(17-8-18-12(9)16)7-19(11)14(21)23-15(2,3)4/h8,11H,5-7H2,1-4H3
InChIKeyXFUJUWOCCMPRAL-UHFFFAOYSA-N
XLogP2.35
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-O-tert-butyl 6-O-ethyl 4-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-6,7-dicarboxylate with MolForge

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Related Compounds

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1-O-tert-butyl 2-O-ethyl 4-oxopiperidine-1,2-dicarboxylate
CID 15928262
1-O-tert-butyl 2-O-ethyl (2R)-azetidine-1,2-dicarboxylate
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1-O-tert-butyl 2-O-ethyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 12709318
2-O-tert-butyl 3-O-ethyl 6-nitro-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 90083413
1-O-tert-butyl 2-O-ethyl (2S)-5-(trifluoromethyl)-3,4-dihydro-2H-pyridine-1,2-dicarboxylate
CID 122207267
1-O-tert-butyl 2-O-ethyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 91825949
tert-butyl 4-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-7-carboxylate
CID 142790051
1-O-tert-butyl 2-O-ethyl 5-fluoropiperidine-1,2-dicarboxylate
CID 83855010
1-O-tert-butyl 2-O-ethyl (2S,4S)-4-formyloxypyrrolidine-1,2-dicarboxylate
CID 56595392
ethyl 4-chloro-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 87095976

Frequently Asked Questions

What is the IUPAC name of 7-O-tert-butyl 6-O-ethyl 4-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-6,7-dicarboxylate?
The IUPAC name of 7-O-tert-butyl 6-O-ethyl 4-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-6,7-dicarboxylate (CID 59394014) is 7-O-tert-butyl 6-O-ethyl 4-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-6,7-dicarboxylate.
What is the SMILES notation for 7-O-tert-butyl 6-O-ethyl 4-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-6,7-dicarboxylate?
The canonical SMILES for 7-O-tert-butyl 6-O-ethyl 4-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-6,7-dicarboxylate is CCOC(=O)C1Cc2c(Cl)ncnc2CN1C(=O)OC(C)(C)C.
What is the InChIKey of 7-O-tert-butyl 6-O-ethyl 4-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-6,7-dicarboxylate?
The InChIKey is XFUJUWOCCMPRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O4/c1-5-22-13(20)11-6-9-10(17-8-18-12(9)16)7-19(11)14(21)23-15(2,3)4/h8,11H,5-7H2,1-4H3.
What are the key properties of 7-O-tert-butyl 6-O-ethyl 4-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-6,7-dicarboxylate?
7-O-tert-butyl 6-O-ethyl 4-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-6,7-dicarboxylate has a molecular weight of 341.80 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-tert-butyl 6-O-ethyl 4-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-6,7-dicarboxylate is sourced from PubChem (CID 59394014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).