methyl 6-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C22H22FN3O3 — CID 2998237

IUPACmethyl 6-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CN2CCCc3ccccc32)NC(=O)NC1c1ccc(F)cc1
InChIInChI=1S/C22H22FN3O3/c1-29-21(27)19-17(13-26-12-4-6-14-5-2-3-7-18(14)26)24-22(28)25-20(19)15-8-10-16(23)11-9-15/h2-3,5,7-11,20H,4,6,12-13H2,1H3,(H2,24,25,28)
InChIKeyGGDNTCZFZJUIBA-UHFFFAOYSA-N
MW395.43 g/mol
LogP3.06
Rot. Bonds4

About methyl 6-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl 6-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2998237) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is methyl 6-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2998237
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC Namemethyl 6-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CN2CCCc3ccccc32)NC(=O)NC1c1ccc(F)cc1
InChIInChI=1S/C22H22FN3O3/c1-29-21(27)19-17(13-26-12-4-6-14-5-2-3-7-18(14)26)24-22(28)25-20(19)15-8-10-16(23)11-9-15/h2-3,5,7-11,20H,4,6,12-13H2,1H3,(H2,24,25,28)
InChIKeyGGDNTCZFZJUIBA-UHFFFAOYSA-N
XLogP3.06
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 6-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2998237) is methyl 6-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 6-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 6-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(CN2CCCc3ccccc32)NC(=O)NC1c1ccc(F)cc1.
What is the InChIKey of methyl 6-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is GGDNTCZFZJUIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3/c1-29-21(27)19-17(13-26-12-4-6-14-5-2-3-7-18(14)26)24-22(28)25-20(19)15-8-10-16(23)11-9-15/h2-3,5,7-11,20H,4,6,12-13H2,1H3,(H2,24,25,28).
What are the key properties of methyl 6-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl 6-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 395.43 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2998237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).