tert-butyl 2-chloro-4-[2-(1H-indol-3-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C22H25ClN4O3 — CID 146409424

IUPACtert-butyl 2-chloro-4-[2-(1H-indol-3-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(nc(Cl)nc2OCCc2c[nH]c3ccccc23)C1
InChIInChI=1S/C22H25ClN4O3/c1-22(2,3)30-21(28)27-10-8-16-18(13-27)25-20(23)26-19(16)29-11-9-14-12-24-17-7-5-4-6-15(14)17/h4-7,12,24H,8-11,13H2,1-3H3
InChIKeyVFELZYIFGFVDTO-UHFFFAOYSA-N
MW428.92 g/mol
LogP4.53
Rot. Bonds4

About tert-butyl 2-chloro-4-[2-(1H-indol-3-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

tert-butyl 2-chloro-4-[2-(1H-indol-3-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 146409424) has the molecular formula C22H25ClN4O3 and a molecular weight of 428.92 g/mol. Its IUPAC name is tert-butyl 2-chloro-4-[2-(1H-indol-3-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-chloro-4-[2-(1H-indol-3-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID146409424
Molecular FormulaC22H25ClN4O3
Molecular Weight428.92 g/mol
Exact Mass428.16
IUPAC Nametert-butyl 2-chloro-4-[2-(1H-indol-3-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(nc(Cl)nc2OCCc2c[nH]c3ccccc23)C1
InChIInChI=1S/C22H25ClN4O3/c1-22(2,3)30-21(28)27-10-8-16-18(13-27)25-20(23)26-19(16)29-11-9-14-12-24-17-7-5-4-6-15(14)17/h4-7,12,24H,8-11,13H2,1-3H3
InChIKeyVFELZYIFGFVDTO-UHFFFAOYSA-N
XLogP4.53
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-chloro-4-[2-(1H-indol-3-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of tert-butyl 2-chloro-4-[2-(1H-indol-3-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 146409424) is tert-butyl 2-chloro-4-[2-(1H-indol-3-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for tert-butyl 2-chloro-4-[2-(1H-indol-3-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for tert-butyl 2-chloro-4-[2-(1H-indol-3-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is CC(C)(C)OC(=O)N1CCc2c(nc(Cl)nc2OCCc2c[nH]c3ccccc23)C1.
What is the InChIKey of tert-butyl 2-chloro-4-[2-(1H-indol-3-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is VFELZYIFGFVDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O3/c1-22(2,3)30-21(28)27-10-8-16-18(13-27)25-20(23)26-19(16)29-11-9-14-12-24-17-7-5-4-6-15(14)17/h4-7,12,24H,8-11,13H2,1-3H3.
What are the key properties of tert-butyl 2-chloro-4-[2-(1H-indol-3-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
tert-butyl 2-chloro-4-[2-(1H-indol-3-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 428.92 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-chloro-4-[2-(1H-indol-3-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 146409424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).