4-[2-[4-(dimethylamino)piperidin-1-yl]-1-ethyl-5-[4-(2-hydroxyethoxy)phenyl]-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile

C28H32FN5O3 — CID 118490155

IUPAC4-[2-[4-(dimethylamino)piperidin-1-yl]-1-ethyl-5-[4-(2-hydroxyethoxy)phenyl]-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCCn1c(N2CCC(N(C)C)CC2)nc(-c2ccc(C#N)c(F)c2)c(-c2ccc(OCCO)cc2)c1=O
InChIInChI=1S/C28H32FN5O3/c1-4-34-27(36)25(19-7-9-23(10-8-19)37-16-15-35)26(20-5-6-21(18-30)24(29)17-20)31-28(34)33-13-11-22(12-14-33)32(2)3/h5-10,17,22,35H,4,11-16H2,1-3H3
InChIKeyORSFSJOMOGAJKL-UHFFFAOYSA-N
MW505.59 g/mol
LogP3.51
Rot. Bonds8

About 4-[2-[4-(dimethylamino)piperidin-1-yl]-1-ethyl-5-[4-(2-hydroxyethoxy)phenyl]-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile

4-[2-[4-(dimethylamino)piperidin-1-yl]-1-ethyl-5-[4-(2-hydroxyethoxy)phenyl]-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile (PubChem CID 118490155) has the molecular formula C28H32FN5O3 and a molecular weight of 505.59 g/mol. Its IUPAC name is 4-[2-[4-(dimethylamino)piperidin-1-yl]-1-ethyl-5-[4-(2-hydroxyethoxy)phenyl]-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-[4-(dimethylamino)piperidin-1-yl]-1-ethyl-5-[4-(2-hydroxyethoxy)phenyl]-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
PubChem CID118490155
Molecular FormulaC28H32FN5O3
Molecular Weight505.59 g/mol
Exact Mass505.25
IUPAC Name4-[2-[4-(dimethylamino)piperidin-1-yl]-1-ethyl-5-[4-(2-hydroxyethoxy)phenyl]-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCCn1c(N2CCC(N(C)C)CC2)nc(-c2ccc(C#N)c(F)c2)c(-c2ccc(OCCO)cc2)c1=O
InChIInChI=1S/C28H32FN5O3/c1-4-34-27(36)25(19-7-9-23(10-8-19)37-16-15-35)26(20-5-6-21(18-30)24(29)17-20)31-28(34)33-13-11-22(12-14-33)32(2)3/h5-10,17,22,35H,4,11-16H2,1-3H3
InChIKeyORSFSJOMOGAJKL-UHFFFAOYSA-N
XLogP3.51
TPSA94.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.59
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[1-cyclopropyl-5-[4-(2-hydroxyethoxy)phenyl]-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
CID 118490288
2-(4-aminopiperidin-1-yl)-3-ethyl-6-(3-fluoro-4-isocyanophenyl)-5-[4-(2-hydroxyethoxy)phenyl]pyrimidin-4-one
CID 123509744
2-fluoro-4-[5-[4-(2-methoxyethoxy)phenyl]-1-methyl-2-(4-methylpiperidin-1-yl)-6-oxopyrimidin-4-yl]benzonitrile
CID 146940697
4-[2-[4-(dimethylamino)piperidin-1-yl]-5-(6-methoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
CID 118483109
2-[4-(dimethylamino)piperidin-1-yl]-5-[4-(2-hydroxyethoxy)phenyl]-6-(4-isocyanophenyl)-3-methylpyrimidin-4-one
CID 123837644
methyl 2-[4-(4-cyano-3-fluorophenyl)-5-(4-methoxyphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-oxopyrimidin-1-yl]acetate
CID 118483097
6-(3-fluoro-4-isocyanophenyl)-5-[4-(2-hydroxyethoxy)phenyl]-2-[4-(methylamino)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
CID 123518289
4-[2-(4-aminopiperidin-1-yl)-1-methyl-5-[4-(methylamino)phenyl]-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
CID 118483216
2-[4-(dimethylamino)piperidin-1-yl]-6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one
CID 153420479
4-[2-[3-(dimethylamino)propoxy]-5-(4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
CID 118489731
2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-6-oxopyrimidin-4-yl]benzonitrile
CID 118490209
[1-[4-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-2-yl]piperidin-4-yl]carbamic acid
CID 135369462

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(dimethylamino)piperidin-1-yl]-1-ethyl-5-[4-(2-hydroxyethoxy)phenyl]-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-[4-(dimethylamino)piperidin-1-yl]-1-ethyl-5-[4-(2-hydroxyethoxy)phenyl]-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile (CID 118490155) is 4-[2-[4-(dimethylamino)piperidin-1-yl]-1-ethyl-5-[4-(2-hydroxyethoxy)phenyl]-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-[4-(dimethylamino)piperidin-1-yl]-1-ethyl-5-[4-(2-hydroxyethoxy)phenyl]-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-[4-(dimethylamino)piperidin-1-yl]-1-ethyl-5-[4-(2-hydroxyethoxy)phenyl]-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile is CCn1c(N2CCC(N(C)C)CC2)nc(-c2ccc(C#N)c(F)c2)c(-c2ccc(OCCO)cc2)c1=O.
What is the InChIKey of 4-[2-[4-(dimethylamino)piperidin-1-yl]-1-ethyl-5-[4-(2-hydroxyethoxy)phenyl]-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The InChIKey is ORSFSJOMOGAJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN5O3/c1-4-34-27(36)25(19-7-9-23(10-8-19)37-16-15-35)26(20-5-6-21(18-30)24(29)17-20)31-28(34)33-13-11-22(12-14-33)32(2)3/h5-10,17,22,35H,4,11-16H2,1-3H3.
What are the key properties of 4-[2-[4-(dimethylamino)piperidin-1-yl]-1-ethyl-5-[4-(2-hydroxyethoxy)phenyl]-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
4-[2-[4-(dimethylamino)piperidin-1-yl]-1-ethyl-5-[4-(2-hydroxyethoxy)phenyl]-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile has a molecular weight of 505.59 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(dimethylamino)piperidin-1-yl]-1-ethyl-5-[4-(2-hydroxyethoxy)phenyl]-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 118490155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).