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

C30H37N3O3 — CID 25097743

IUPAC2-ethylhexyl 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCCCCC(CC)COC(=O)N1CCc2c(nc(C)n(C(c3ccccc3)c3ccccc3)c2=O)C1
InChIInChI=1S/C30H37N3O3/c1-4-6-13-23(5-2)21-36-30(35)32-19-18-26-27(20-32)31-22(3)33(29(26)34)28(24-14-9-7-10-15-24)25-16-11-8-12-17-25/h7-12,14-17,23,28H,4-6,13,18-21H2,1-3H3
InChIKeyQYYLOMDUUGZFQE-UHFFFAOYSA-N
MW487.64 g/mol
LogP5.90
Rot. Bonds9

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

2-ethylhexyl 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 25097743) has the molecular formula C30H37N3O3 and a molecular weight of 487.64 g/mol. Its IUPAC name is 2-ethylhexyl 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Name2-ethylhexyl 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID25097743
Molecular FormulaC30H37N3O3
Molecular Weight487.64 g/mol
Exact Mass487.28
IUPAC Name2-ethylhexyl 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCCCCC(CC)COC(=O)N1CCc2c(nc(C)n(C(c3ccccc3)c3ccccc3)c2=O)C1
InChIInChI=1S/C30H37N3O3/c1-4-6-13-23(5-2)21-36-30(35)32-19-18-26-27(20-32)31-22(3)33(29(26)34)28(24-14-9-7-10-15-24)25-16-11-8-12-17-25/h7-12,14-17,23,28H,4-6,13,18-21H2,1-3H3
InChIKeyQYYLOMDUUGZFQE-UHFFFAOYSA-N
XLogP5.90
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.64
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of 2-ethylhexyl 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 25097743) is 2-ethylhexyl 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for 2-ethylhexyl 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for 2-ethylhexyl 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is CCCCC(CC)COC(=O)N1CCc2c(nc(C)n(C(c3ccccc3)c3ccccc3)c2=O)C1.
What is the InChIKey of 2-ethylhexyl 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is QYYLOMDUUGZFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O3/c1-4-6-13-23(5-2)21-36-30(35)32-19-18-26-27(20-32)31-22(3)33(29(26)34)28(24-14-9-7-10-15-24)25-16-11-8-12-17-25/h7-12,14-17,23,28H,4-6,13,18-21H2,1-3H3.
What are the key properties of 2-ethylhexyl 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
2-ethylhexyl 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 487.64 g/mol, XLogP of 5.90, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 25097743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).