prop-1-en-2-yl 4-benzyl-2-[4-(2-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

C28H28N6O2 — CID 89066185

IUPACprop-1-en-2-yl 4-benzyl-2-[4-(2-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SMILESC=C(C)OC(=O)N1CCc2nc(Nc3ccc(-n4ccnc4C)cc3)nc(Cc3ccccc3)c2C1
InChIInChI=1S/C28H28N6O2/c1-19(2)36-28(35)33-15-13-25-24(18-33)26(17-21-7-5-4-6-8-21)32-27(31-25)30-22-9-11-23(12-10-22)34-16-14-29-20(34)3/h4-12,14,16H,1,13,15,17-18H2,2-3H3,(H,30,31,32)
InChIKeyQWNDWLOBDIJDQM-UHFFFAOYSA-N
MW480.57 g/mol
LogP5.33
Rot. Bonds6

About prop-1-en-2-yl 4-benzyl-2-[4-(2-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

prop-1-en-2-yl 4-benzyl-2-[4-(2-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (PubChem CID 89066185) has the molecular formula C28H28N6O2 and a molecular weight of 480.57 g/mol. Its IUPAC name is prop-1-en-2-yl 4-benzyl-2-[4-(2-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameprop-1-en-2-yl 4-benzyl-2-[4-(2-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
PubChem CID89066185
Molecular FormulaC28H28N6O2
Molecular Weight480.57 g/mol
Exact Mass480.23
IUPAC Nameprop-1-en-2-yl 4-benzyl-2-[4-(2-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SMILESC=C(C)OC(=O)N1CCc2nc(Nc3ccc(-n4ccnc4C)cc3)nc(Cc3ccccc3)c2C1
InChIInChI=1S/C28H28N6O2/c1-19(2)36-28(35)33-15-13-25-24(18-33)26(17-21-7-5-4-6-8-21)32-27(31-25)30-22-9-11-23(12-10-22)34-16-14-29-20(34)3/h4-12,14,16H,1,13,15,17-18H2,2-3H3,(H,30,31,32)
InChIKeyQWNDWLOBDIJDQM-UHFFFAOYSA-N
XLogP5.33
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.57
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-1-en-2-yl 4-benzyl-2-[4-(2-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The IUPAC name of prop-1-en-2-yl 4-benzyl-2-[4-(2-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (CID 89066185) is prop-1-en-2-yl 4-benzyl-2-[4-(2-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for prop-1-en-2-yl 4-benzyl-2-[4-(2-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for prop-1-en-2-yl 4-benzyl-2-[4-(2-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is C=C(C)OC(=O)N1CCc2nc(Nc3ccc(-n4ccnc4C)cc3)nc(Cc3ccccc3)c2C1.
What is the InChIKey of prop-1-en-2-yl 4-benzyl-2-[4-(2-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The InChIKey is QWNDWLOBDIJDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O2/c1-19(2)36-28(35)33-15-13-25-24(18-33)26(17-21-7-5-4-6-8-21)32-27(31-25)30-22-9-11-23(12-10-22)34-16-14-29-20(34)3/h4-12,14,16H,1,13,15,17-18H2,2-3H3,(H,30,31,32).
What are the key properties of prop-1-en-2-yl 4-benzyl-2-[4-(2-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
prop-1-en-2-yl 4-benzyl-2-[4-(2-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate has a molecular weight of 480.57 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-en-2-yl 4-benzyl-2-[4-(2-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 89066185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).