ethyl 2-(3-chloroanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

C16H17ClN4O2 — CID 57389490

IUPACethyl 2-(3-chloroanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)N1CCc2nc(Nc3cccc(Cl)c3)ncc2C1
InChIInChI=1S/C16H17ClN4O2/c1-2-23-16(22)21-7-6-14-11(10-21)9-18-15(20-14)19-13-5-3-4-12(17)8-13/h3-5,8-9H,2,6-7,10H2,1H3,(H,18,19,20)
InChIKeyFSSXWMKIGINONL-UHFFFAOYSA-N
MW332.79 g/mol
LogP3.39
Rot. Bonds3

About ethyl 2-(3-chloroanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

ethyl 2-(3-chloroanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (PubChem CID 57389490) has the molecular formula C16H17ClN4O2 and a molecular weight of 332.79 g/mol. Its IUPAC name is ethyl 2-(3-chloroanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-chloroanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
PubChem CID57389490
Molecular FormulaC16H17ClN4O2
Molecular Weight332.79 g/mol
Exact Mass332.10
IUPAC Nameethyl 2-(3-chloroanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)N1CCc2nc(Nc3cccc(Cl)c3)ncc2C1
InChIInChI=1S/C16H17ClN4O2/c1-2-23-16(22)21-7-6-14-11(10-21)9-18-15(20-14)19-13-5-3-4-12(17)8-13/h3-5,8-9H,2,6-7,10H2,1H3,(H,18,19,20)
InChIKeyFSSXWMKIGINONL-UHFFFAOYSA-N
XLogP3.39
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chloroanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-(3-chloroanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (CID 57389490) is ethyl 2-(3-chloroanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-(3-chloroanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-(3-chloroanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is CCOC(=O)N1CCc2nc(Nc3cccc(Cl)c3)ncc2C1.
What is the InChIKey of ethyl 2-(3-chloroanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The InChIKey is FSSXWMKIGINONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O2/c1-2-23-16(22)21-7-6-14-11(10-21)9-18-15(20-14)19-13-5-3-4-12(17)8-13/h3-5,8-9H,2,6-7,10H2,1H3,(H,18,19,20).
What are the key properties of ethyl 2-(3-chloroanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
ethyl 2-(3-chloroanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate has a molecular weight of 332.79 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chloroanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 57389490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).