methyl 2-[[2-(3-chloroanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-methylamino]acetate

C18H20ClN5O3 — CID 57388826

IUPACmethyl 2-[[2-(3-chloroanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-methylamino]acetate
SMILESCOC(=O)CN(C)C(=O)N1CCc2nc(Nc3cccc(Cl)c3)ncc2C1
InChIInChI=1S/C18H20ClN5O3/c1-23(11-16(25)27-2)18(26)24-7-6-15-12(10-24)9-20-17(22-15)21-14-5-3-4-13(19)8-14/h3-5,8-9H,6-7,10-11H2,1-2H3,(H,20,21,22)
InChIKeyWOVPTGPZKUWKMK-UHFFFAOYSA-N
MW389.84 g/mol
LogP2.46
Rot. Bonds4

About methyl 2-[[2-(3-chloroanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-methylamino]acetate

methyl 2-[[2-(3-chloroanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-methylamino]acetate (PubChem CID 57388826) has the molecular formula C18H20ClN5O3 and a molecular weight of 389.84 g/mol. Its IUPAC name is methyl 2-[[2-(3-chloroanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-(3-chloroanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-methylamino]acetate
PubChem CID57388826
Molecular FormulaC18H20ClN5O3
Molecular Weight389.84 g/mol
Exact Mass389.13
IUPAC Namemethyl 2-[[2-(3-chloroanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-methylamino]acetate
SMILESCOC(=O)CN(C)C(=O)N1CCc2nc(Nc3cccc(Cl)c3)ncc2C1
InChIInChI=1S/C18H20ClN5O3/c1-23(11-16(25)27-2)18(26)24-7-6-15-12(10-24)9-20-17(22-15)21-14-5-3-4-13(19)8-14/h3-5,8-9H,6-7,10-11H2,1-2H3,(H,20,21,22)
InChIKeyWOVPTGPZKUWKMK-UHFFFAOYSA-N
XLogP2.46
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-(3-chloroanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-methylamino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3-chloroanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-methylamino]acetate?
The IUPAC name of methyl 2-[[2-(3-chloroanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-methylamino]acetate (CID 57388826) is methyl 2-[[2-(3-chloroanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-methylamino]acetate.
What is the SMILES notation for methyl 2-[[2-(3-chloroanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-methylamino]acetate?
The canonical SMILES for methyl 2-[[2-(3-chloroanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-methylamino]acetate is COC(=O)CN(C)C(=O)N1CCc2nc(Nc3cccc(Cl)c3)ncc2C1.
What is the InChIKey of methyl 2-[[2-(3-chloroanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-methylamino]acetate?
The InChIKey is WOVPTGPZKUWKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O3/c1-23(11-16(25)27-2)18(26)24-7-6-15-12(10-24)9-20-17(22-15)21-14-5-3-4-13(19)8-14/h3-5,8-9H,6-7,10-11H2,1-2H3,(H,20,21,22).
What are the key properties of methyl 2-[[2-(3-chloroanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-methylamino]acetate?
methyl 2-[[2-(3-chloroanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-methylamino]acetate has a molecular weight of 389.84 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3-chloroanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-methylamino]acetate is sourced from PubChem (CID 57388826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).