methyl 2-amino-3-benzhydryl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

C22H22N4O3 — CID 59314689

IUPACmethyl 2-amino-3-benzhydryl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)N1CCc2nc(N)n(C(c3ccccc3)c3ccccc3)c(=O)c2C1
InChIInChI=1S/C22H22N4O3/c1-29-22(28)25-13-12-18-17(14-25)20(27)26(21(23)24-18)19(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,19H,12-14H2,1H3,(H2,23,24)
InChIKeyFQMOSBDDQNKIJB-UHFFFAOYSA-N
MW390.44 g/mol
LogP2.59
Rot. Bonds3

About methyl 2-amino-3-benzhydryl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

methyl 2-amino-3-benzhydryl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (PubChem CID 59314689) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is methyl 2-amino-3-benzhydryl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-3-benzhydryl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
PubChem CID59314689
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Namemethyl 2-amino-3-benzhydryl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)N1CCc2nc(N)n(C(c3ccccc3)c3ccccc3)c(=O)c2C1
InChIInChI=1S/C22H22N4O3/c1-29-22(28)25-13-12-18-17(14-25)20(27)26(21(23)24-18)19(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,19H,12-14H2,1H3,(H2,23,24)
InChIKeyFQMOSBDDQNKIJB-UHFFFAOYSA-N
XLogP2.59
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-benzhydryl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 2-amino-3-benzhydryl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (CID 59314689) is methyl 2-amino-3-benzhydryl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 2-amino-3-benzhydryl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 2-amino-3-benzhydryl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is COC(=O)N1CCc2nc(N)n(C(c3ccccc3)c3ccccc3)c(=O)c2C1.
What is the InChIKey of methyl 2-amino-3-benzhydryl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The InChIKey is FQMOSBDDQNKIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-29-22(28)25-13-12-18-17(14-25)20(27)26(21(23)24-18)19(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,19H,12-14H2,1H3,(H2,23,24).
What are the key properties of methyl 2-amino-3-benzhydryl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
methyl 2-amino-3-benzhydryl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate has a molecular weight of 390.44 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-benzhydryl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 59314689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).