7-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C21H19F2N3O2 — CID 135863987

IUPAC7-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1cc(F)c(CN2CCc3c(nc(-c4ccccc4)[nH]c3=O)C2)c(F)c1
InChIInChI=1S/C21H19F2N3O2/c1-28-14-9-17(22)16(18(23)10-14)11-26-8-7-15-19(12-26)24-20(25-21(15)27)13-5-3-2-4-6-13/h2-6,9-10H,7-8,11-12H2,1H3,(H,24,25,27)
InChIKeyBONLMBYRZJQLHH-UHFFFAOYSA-N
MW383.40 g/mol
LogP3.28
Rot. Bonds4

About 7-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

7-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135863987) has the molecular formula C21H19F2N3O2 and a molecular weight of 383.40 g/mol. Its IUPAC name is 7-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135863987
Molecular FormulaC21H19F2N3O2
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Name7-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1cc(F)c(CN2CCc3c(nc(-c4ccccc4)[nH]c3=O)C2)c(F)c1
InChIInChI=1S/C21H19F2N3O2/c1-28-14-9-17(22)16(18(23)10-14)11-26-8-7-15-19(12-26)24-20(25-21(15)27)13-5-3-2-4-6-13/h2-6,9-10H,7-8,11-12H2,1H3,(H,24,25,27)
InChIKeyBONLMBYRZJQLHH-UHFFFAOYSA-N
XLogP3.28
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-Hydroxy-6-(4-methoxyphenyl)-2-(3-methylphenyl)-5-pyrimidinecarbonitrile
CID 135496594
4-Hydroxy-6-(4-methoxyphenyl)-2-phenyl-5-pyrimidinecarbonitrile
CID 135501757
{2-(4-Methoxy-phenyl)-6-oxo-1-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,6-dihydro-pyrimidin-5-yl}-carbamic acid benzyl ester
CID 10370563
2-(4-Methoxyphenyl)-7,8-dihydro-3H-pyrano[4,3-D]pyrimidin-4(5H)-one
CID 135741853
2-(4-(Trifluoromethoxy)phenyl)-7,8-dihydro-3H-pyrano[4,3-D]pyrimidin-4(5H)-one
CID 135741890
4-[1-(2,6-difluorophenyl)ethyl]-2-[(4-methoxyphenyl)methyl-methylamino]-5-methyl-1H-pyrimidin-6-one
CID 137175147
(4Z)-4-[(4-methoxyphenyl)methylidene]-2-(4-methylphenyl)-1H-imidazol-5-one
CID 135443011
5-[3-[2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]-4-methyl-2-phenyl-1H-pyrimidin-6-one
CID 135886961
7-[2-(3,4-Difluorophenoxy)acetyl]-2-(4-methoxyphenyl)-1H,4H,5H,6H,7H,8H-pyrido[3,4-D]pyrimidin-4-one
CID 136112276
N-(3,5-difluorophenyl)-2-(4-methoxyphenyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxamide
CID 136112287
2-(4-fluorophenyl)-5-hydroxy-N-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136262728
2-(4-Methoxyphenyl)-3-phenylpyrido[1,2-a]pyrimidin-4-one
CID 71741335

Frequently Asked Questions

What is the IUPAC name of 7-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135863987) is 7-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is COc1cc(F)c(CN2CCc3c(nc(-c4ccccc4)[nH]c3=O)C2)c(F)c1.
What is the InChIKey of 7-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is BONLMBYRZJQLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O2/c1-28-14-9-17(22)16(18(23)10-14)11-26-8-7-15-19(12-26)24-20(25-21(15)27)13-5-3-2-4-6-13/h2-6,9-10H,7-8,11-12H2,1H3,(H,24,25,27).
What are the key properties of 7-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 383.40 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135863987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).