4-[1-(2,6-difluorophenyl)ethyl]-2-[(4-methoxyphenyl)methyl-methylamino]-1H-pyrimidin-6-one

C21H21F2N3O2 — CID 135981189

IUPAC4-[1-(2,6-difluorophenyl)ethyl]-2-[(4-methoxyphenyl)methyl-methylamino]-1H-pyrimidin-6-one
SMILESCOc1ccc(CN(C)c2nc(C(C)c3c(F)cccc3F)cc(=O)[nH]2)cc1
InChIInChI=1S/C21H21F2N3O2/c1-13(20-16(22)5-4-6-17(20)23)18-11-19(27)25-21(24-18)26(2)12-14-7-9-15(28-3)10-8-14/h4-11,13H,12H2,1-3H3,(H,24,25,27)
InChIKeyRIQUWHCAOAFLAX-UHFFFAOYSA-N
MW385.41 g/mol
LogP3.84
Rot. Bonds6

About 4-[1-(2,6-difluorophenyl)ethyl]-2-[(4-methoxyphenyl)methyl-methylamino]-1H-pyrimidin-6-one

4-[1-(2,6-difluorophenyl)ethyl]-2-[(4-methoxyphenyl)methyl-methylamino]-1H-pyrimidin-6-one (PubChem CID 135981189) has the molecular formula C21H21F2N3O2 and a molecular weight of 385.41 g/mol. Its IUPAC name is 4-[1-(2,6-difluorophenyl)ethyl]-2-[(4-methoxyphenyl)methyl-methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[1-(2,6-difluorophenyl)ethyl]-2-[(4-methoxyphenyl)methyl-methylamino]-1H-pyrimidin-6-one
PubChem CID135981189
Molecular FormulaC21H21F2N3O2
Molecular Weight385.41 g/mol
Exact Mass385.16
IUPAC Name4-[1-(2,6-difluorophenyl)ethyl]-2-[(4-methoxyphenyl)methyl-methylamino]-1H-pyrimidin-6-one
SMILESCOc1ccc(CN(C)c2nc(C(C)c3c(F)cccc3F)cc(=O)[nH]2)cc1
InChIInChI=1S/C21H21F2N3O2/c1-13(20-16(22)5-4-6-17(20)23)18-11-19(27)25-21(24-18)26(2)12-14-7-9-15(28-3)10-8-14/h4-11,13H,12H2,1-3H3,(H,24,25,27)
InChIKeyRIQUWHCAOAFLAX-UHFFFAOYSA-N
XLogP3.84
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-(2,6-dichlorophenyl)ethyl]-2-[(4-methoxyphenyl)methyl-methylamino]-5-methyl-1H-pyrimidin-6-one
CID 137175144
5-bromo-8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-3H-quinazolin-4-one
CID 155463928
2-[2-(dimethylamino)ethyl-methylamino]-4-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one
CID 136671273
1-[2-fluoro-6-[(4-methoxyphenyl)methyl-methylamino]phenyl]ethanone
CID 60678107
2-[1-chloro-2-(4-methoxyphenyl)ethyl]-1,3-difluorobenzene
CID 55149547
2-(1-aminoethyl)-3-fluoro-N-[(3-methoxyphenyl)methyl]-N-methylaniline
CID 61417784
1-[3-fluoro-4-[(4-methoxyphenyl)methyl-methylamino]phenyl]ethanol
CID 61417600
4-[(2,6-difluorophenyl)methyl]-2-[methyl(propan-2-yl)amino]-1H-pyrimidin-6-one
CID 135846075
(1S)-1-[5-[(4-methoxyphenyl)methyl-methylamino]-2-pyridinyl]ethanol
CID 83131957
6-(difluoromethyl)-N,N-bis[(4-methoxyphenyl)methyl]pyridin-2-amine
CID 170357019
1-chloro-2-[1-chloro-2-(4-methoxyphenyl)ethyl]-3-fluorobenzene
CID 63520420
2-(dimethylamino)-4-propan-2-yl-1H-pyrimidin-6-one
CID 135973672

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,6-difluorophenyl)ethyl]-2-[(4-methoxyphenyl)methyl-methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 4-[1-(2,6-difluorophenyl)ethyl]-2-[(4-methoxyphenyl)methyl-methylamino]-1H-pyrimidin-6-one (CID 135981189) is 4-[1-(2,6-difluorophenyl)ethyl]-2-[(4-methoxyphenyl)methyl-methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[1-(2,6-difluorophenyl)ethyl]-2-[(4-methoxyphenyl)methyl-methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[1-(2,6-difluorophenyl)ethyl]-2-[(4-methoxyphenyl)methyl-methylamino]-1H-pyrimidin-6-one is COc1ccc(CN(C)c2nc(C(C)c3c(F)cccc3F)cc(=O)[nH]2)cc1.
What is the InChIKey of 4-[1-(2,6-difluorophenyl)ethyl]-2-[(4-methoxyphenyl)methyl-methylamino]-1H-pyrimidin-6-one?
The InChIKey is RIQUWHCAOAFLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O2/c1-13(20-16(22)5-4-6-17(20)23)18-11-19(27)25-21(24-18)26(2)12-14-7-9-15(28-3)10-8-14/h4-11,13H,12H2,1-3H3,(H,24,25,27).
What are the key properties of 4-[1-(2,6-difluorophenyl)ethyl]-2-[(4-methoxyphenyl)methyl-methylamino]-1H-pyrimidin-6-one?
4-[1-(2,6-difluorophenyl)ethyl]-2-[(4-methoxyphenyl)methyl-methylamino]-1H-pyrimidin-6-one has a molecular weight of 385.41 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,6-difluorophenyl)ethyl]-2-[(4-methoxyphenyl)methyl-methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 135981189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).