(4-fluorophenyl)methyl 3-benzyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

C22H20FN3O3 — CID 10453178

IUPAC(4-fluorophenyl)methyl 3-benzyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SMILESO=C(OCc1ccc(F)cc1)N1CCc2ncn(Cc3ccccc3)c(=O)c2C1
InChIInChI=1S/C22H20FN3O3/c23-18-8-6-17(7-9-18)14-29-22(28)25-11-10-20-19(13-25)21(27)26(15-24-20)12-16-4-2-1-3-5-16/h1-9,15H,10-14H2
InChIKeySVPGMSQVXSLHGD-UHFFFAOYSA-N
MW393.42 g/mol
LogP3.13
Rot. Bonds4

About (4-fluorophenyl)methyl 3-benzyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

(4-fluorophenyl)methyl 3-benzyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (PubChem CID 10453178) has the molecular formula C22H20FN3O3 and a molecular weight of 393.42 g/mol. Its IUPAC name is (4-fluorophenyl)methyl 3-benzyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl 3-benzyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
PubChem CID10453178
Molecular FormulaC22H20FN3O3
Molecular Weight393.42 g/mol
Exact Mass393.15
IUPAC Name(4-fluorophenyl)methyl 3-benzyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SMILESO=C(OCc1ccc(F)cc1)N1CCc2ncn(Cc3ccccc3)c(=O)c2C1
InChIInChI=1S/C22H20FN3O3/c23-18-8-6-17(7-9-18)14-29-22(28)25-11-10-20-19(13-25)21(27)26(15-24-20)12-16-4-2-1-3-5-16/h1-9,15H,10-14H2
InChIKeySVPGMSQVXSLHGD-UHFFFAOYSA-N
XLogP3.13
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl 3-benzyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The IUPAC name of (4-fluorophenyl)methyl 3-benzyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (CID 10453178) is (4-fluorophenyl)methyl 3-benzyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for (4-fluorophenyl)methyl 3-benzyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for (4-fluorophenyl)methyl 3-benzyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is O=C(OCc1ccc(F)cc1)N1CCc2ncn(Cc3ccccc3)c(=O)c2C1.
What is the InChIKey of (4-fluorophenyl)methyl 3-benzyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The InChIKey is SVPGMSQVXSLHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O3/c23-18-8-6-17(7-9-18)14-29-22(28)25-11-10-20-19(13-25)21(27)26(15-24-20)12-16-4-2-1-3-5-16/h1-9,15H,10-14H2.
What are the key properties of (4-fluorophenyl)methyl 3-benzyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
(4-fluorophenyl)methyl 3-benzyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate has a molecular weight of 393.42 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl 3-benzyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 10453178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).