2-fluoro-4-[5-[4-(2-methoxyethoxy)phenyl]-1-methyl-2-(4-methylpiperidin-1-yl)-6-oxopyrimidin-4-yl]benzonitrile

C27H29FN4O3 — CID 146940697

IUPAC2-fluoro-4-[5-[4-(2-methoxyethoxy)phenyl]-1-methyl-2-(4-methylpiperidin-1-yl)-6-oxopyrimidin-4-yl]benzonitrile
SMILESCOCCOc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(N3CCC(C)CC3)n(C)c2=O)cc1
InChIInChI=1S/C27H29FN4O3/c1-18-10-12-32(13-11-18)27-30-25(20-4-5-21(17-29)23(28)16-20)24(26(33)31(27)2)19-6-8-22(9-7-19)35-15-14-34-3/h4-9,16,18H,10-15H2,1-3H3
InChIKeyAGUUBDVQFDWKIY-UHFFFAOYSA-N
MW476.55 g/mol
LogP4.39
Rot. Bonds7

About 2-fluoro-4-[5-[4-(2-methoxyethoxy)phenyl]-1-methyl-2-(4-methylpiperidin-1-yl)-6-oxopyrimidin-4-yl]benzonitrile

2-fluoro-4-[5-[4-(2-methoxyethoxy)phenyl]-1-methyl-2-(4-methylpiperidin-1-yl)-6-oxopyrimidin-4-yl]benzonitrile (PubChem CID 146940697) has the molecular formula C27H29FN4O3 and a molecular weight of 476.55 g/mol. Its IUPAC name is 2-fluoro-4-[5-[4-(2-methoxyethoxy)phenyl]-1-methyl-2-(4-methylpiperidin-1-yl)-6-oxopyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[5-[4-(2-methoxyethoxy)phenyl]-1-methyl-2-(4-methylpiperidin-1-yl)-6-oxopyrimidin-4-yl]benzonitrile
PubChem CID146940697
Molecular FormulaC27H29FN4O3
Molecular Weight476.55 g/mol
Exact Mass476.22
IUPAC Name2-fluoro-4-[5-[4-(2-methoxyethoxy)phenyl]-1-methyl-2-(4-methylpiperidin-1-yl)-6-oxopyrimidin-4-yl]benzonitrile
SMILESCOCCOc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(N3CCC(C)CC3)n(C)c2=O)cc1
InChIInChI=1S/C27H29FN4O3/c1-18-10-12-32(13-11-18)27-30-25(20-4-5-21(17-29)23(28)16-20)24(26(33)31(27)2)19-6-8-22(9-7-19)35-15-14-34-3/h4-9,16,18H,10-15H2,1-3H3
InChIKeyAGUUBDVQFDWKIY-UHFFFAOYSA-N
XLogP4.39
TPSA80.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-fluoro-4-[5-[4-(2-methoxyethoxy)phenyl]-1-methyl-2-(4-methylpiperidin-1-yl)-6-oxopyrimidin-4-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-[4-(dimethylamino)piperidin-1-yl]-1-ethyl-5-[4-(2-hydroxyethoxy)phenyl]-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
CID 118490155
4-[1-cyclopropyl-5-[4-(2-hydroxyethoxy)phenyl]-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
CID 118490288
4-[2-(4-aminopiperidin-1-yl)-1-methyl-5-[4-(methylamino)phenyl]-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
CID 118483216
4-[2-[4-(dimethylamino)piperidin-1-yl]-5-(6-methoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
CID 118483109
[1-[4-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-2-yl]piperidin-4-yl]carbamic acid
CID 135369462
2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-2-[(1-methylazepan-2-yl)methoxy]-6-oxopyrimidin-4-yl]benzonitrile
CID 118489741
4-[2-(4-aminopiperidin-1-yl)-5-(1H-indol-5-yl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
CID 118483164
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
4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]benzonitrile
CID 118490179
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
2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-6-oxo-2-(pyrrolidin-3-ylmethyl)pyrimidin-4-yl]benzonitrile
CID 118491603

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[5-[4-(2-methoxyethoxy)phenyl]-1-methyl-2-(4-methylpiperidin-1-yl)-6-oxopyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-fluoro-4-[5-[4-(2-methoxyethoxy)phenyl]-1-methyl-2-(4-methylpiperidin-1-yl)-6-oxopyrimidin-4-yl]benzonitrile (CID 146940697) is 2-fluoro-4-[5-[4-(2-methoxyethoxy)phenyl]-1-methyl-2-(4-methylpiperidin-1-yl)-6-oxopyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[5-[4-(2-methoxyethoxy)phenyl]-1-methyl-2-(4-methylpiperidin-1-yl)-6-oxopyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[5-[4-(2-methoxyethoxy)phenyl]-1-methyl-2-(4-methylpiperidin-1-yl)-6-oxopyrimidin-4-yl]benzonitrile is COCCOc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(N3CCC(C)CC3)n(C)c2=O)cc1.
What is the InChIKey of 2-fluoro-4-[5-[4-(2-methoxyethoxy)phenyl]-1-methyl-2-(4-methylpiperidin-1-yl)-6-oxopyrimidin-4-yl]benzonitrile?
The InChIKey is AGUUBDVQFDWKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O3/c1-18-10-12-32(13-11-18)27-30-25(20-4-5-21(17-29)23(28)16-20)24(26(33)31(27)2)19-6-8-22(9-7-19)35-15-14-34-3/h4-9,16,18H,10-15H2,1-3H3.
What are the key properties of 2-fluoro-4-[5-[4-(2-methoxyethoxy)phenyl]-1-methyl-2-(4-methylpiperidin-1-yl)-6-oxopyrimidin-4-yl]benzonitrile?
2-fluoro-4-[5-[4-(2-methoxyethoxy)phenyl]-1-methyl-2-(4-methylpiperidin-1-yl)-6-oxopyrimidin-4-yl]benzonitrile has a molecular weight of 476.55 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[5-[4-(2-methoxyethoxy)phenyl]-1-methyl-2-(4-methylpiperidin-1-yl)-6-oxopyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 146940697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).