6-[2-(4-chlorophenoxy)acetyl]-2-(2-fluorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C21H17ClFN3O3 — CID 135593515

IUPAC6-[2-(4-chlorophenoxy)acetyl]-2-(2-fluorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=C(COc1ccc(Cl)cc1)N1CCc2nc(-c3ccccc3F)[nH]c(=O)c2C1
InChIInChI=1S/C21H17ClFN3O3/c22-13-5-7-14(8-6-13)29-12-19(27)26-10-9-18-16(11-26)21(28)25-20(24-18)15-3-1-2-4-17(15)23/h1-8H,9-12H2,(H,24,25,28)
InChIKeyIIKIULITDSNBPB-UHFFFAOYSA-N
MW413.84 g/mol
LogP3.19
Rot. Bonds4

About 6-[2-(4-chlorophenoxy)acetyl]-2-(2-fluorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[2-(4-chlorophenoxy)acetyl]-2-(2-fluorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135593515) has the molecular formula C21H17ClFN3O3 and a molecular weight of 413.84 g/mol. Its IUPAC name is 6-[2-(4-chlorophenoxy)acetyl]-2-(2-fluorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[2-(4-chlorophenoxy)acetyl]-2-(2-fluorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135593515
Molecular FormulaC21H17ClFN3O3
Molecular Weight413.84 g/mol
Exact Mass413.09
IUPAC Name6-[2-(4-chlorophenoxy)acetyl]-2-(2-fluorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=C(COc1ccc(Cl)cc1)N1CCc2nc(-c3ccccc3F)[nH]c(=O)c2C1
InChIInChI=1S/C21H17ClFN3O3/c22-13-5-7-14(8-6-13)29-12-19(27)26-10-9-18-16(11-26)21(28)25-20(24-18)15-3-1-2-4-17(15)23/h1-8H,9-12H2,(H,24,25,28)
InChIKeyIIKIULITDSNBPB-UHFFFAOYSA-N
XLogP3.19
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.84
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[2-(4-chlorophenoxy)acetyl]-2-(2-fluorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one with MolForge

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Related Compounds

5-(2,4-Dichlorophenoxy)-6-methyl-2-phenylpyrimidin-4-ol
CID 135533522
6-[2-(4-chlorophenoxy)acetyl]-2-[1-(4-chlorophenyl)ethylamino]-3-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 66685540
6-[2-(4-chlorophenoxy)acetyl]-3-methoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 66685744
6-[2-(4-chlorophenoxy)acetyl]-2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-(dimethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 66689797
6-[2-(4-chlorophenoxy)acetyl]-3-(dimethylamino)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one;hydrochloride
CID 66689920
6-[2-(4-chlorophenoxy)acetyl]-3-methoxy-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 77178269
7-[2-(3,4-Difluorophenoxy)acetyl]-2-(4-methoxyphenyl)-1H,4H,5H,6H,7H,8H-pyrido[3,4-D]pyrimidin-4-one
CID 136112276
6-[2-(4-chlorophenoxy)acetyl]-2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-3-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 127036527
3-chloro-5-[1-[[2-(4-fluorophenyl)-6-oxo-1H-pyrimidin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-benzonitrile
CID 86578689
3-chloro-5-[1-[[2-(2-fluorophenyl)-6-oxo-1H-pyrimidin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-benzonitrile
CID 86578769
3-chloro-5-[6-oxo-1-[(6-oxo-2-phenyl-1H-pyrimidin-5-yl)methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxy-benzonitrile
CID 86578798
3-chloro-5-[1-[[2-(3-fluorophenyl)-6-oxo-1H-pyrimidin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-benzonitrile
CID 86578800

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-chlorophenoxy)acetyl]-2-(2-fluorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[2-(4-chlorophenoxy)acetyl]-2-(2-fluorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135593515) is 6-[2-(4-chlorophenoxy)acetyl]-2-(2-fluorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[2-(4-chlorophenoxy)acetyl]-2-(2-fluorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[2-(4-chlorophenoxy)acetyl]-2-(2-fluorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=C(COc1ccc(Cl)cc1)N1CCc2nc(-c3ccccc3F)[nH]c(=O)c2C1.
What is the InChIKey of 6-[2-(4-chlorophenoxy)acetyl]-2-(2-fluorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is IIKIULITDSNBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN3O3/c22-13-5-7-14(8-6-13)29-12-19(27)26-10-9-18-16(11-26)21(28)25-20(24-18)15-3-1-2-4-17(15)23/h1-8H,9-12H2,(H,24,25,28).
What are the key properties of 6-[2-(4-chlorophenoxy)acetyl]-2-(2-fluorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[2-(4-chlorophenoxy)acetyl]-2-(2-fluorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 413.84 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-chlorophenoxy)acetyl]-2-(2-fluorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135593515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).