2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]benzonitrile

C25H26FN5O2 — CID 118483110

IUPAC2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]benzonitrile
SMILESCNC1CCN(c2nc(-c3ccc(C#N)c(F)c3)c(-c3ccc(OC)cc3)c(=O)n2C)CC1
InChIInChI=1S/C25H26FN5O2/c1-28-19-10-12-31(13-11-19)25-29-23(17-4-5-18(15-27)21(26)14-17)22(24(32)30(25)2)16-6-8-20(33-3)9-7-16/h4-9,14,19,28H,10-13H2,1-3H3
InChIKeyFOUANMQAPNBOPI-UHFFFAOYSA-N
MW447.51 g/mol
LogP3.32
Rot. Bonds5

About 2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]benzonitrile

2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]benzonitrile (PubChem CID 118483110) has the molecular formula C25H26FN5O2 and a molecular weight of 447.51 g/mol. Its IUPAC name is 2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]benzonitrile
PubChem CID118483110
Molecular FormulaC25H26FN5O2
Molecular Weight447.51 g/mol
Exact Mass447.21
IUPAC Name2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]benzonitrile
SMILESCNC1CCN(c2nc(-c3ccc(C#N)c(F)c3)c(-c3ccc(OC)cc3)c(=O)n2C)CC1
InChIInChI=1S/C25H26FN5O2/c1-28-19-10-12-31(13-11-19)25-29-23(17-4-5-18(15-27)21(26)14-17)22(24(32)30(25)2)16-6-8-20(33-3)9-7-16/h4-9,14,19,28H,10-13H2,1-3H3
InChIKeyFOUANMQAPNBOPI-UHFFFAOYSA-N
XLogP3.32
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]benzonitrile (CID 118483110) is 2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]benzonitrile is CNC1CCN(c2nc(-c3ccc(C#N)c(F)c3)c(-c3ccc(OC)cc3)c(=O)n2C)CC1.
What is the InChIKey of 2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]benzonitrile?
The InChIKey is FOUANMQAPNBOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O2/c1-28-19-10-12-31(13-11-19)25-29-23(17-4-5-18(15-27)21(26)14-17)22(24(32)30(25)2)16-6-8-20(33-3)9-7-16/h4-9,14,19,28H,10-13H2,1-3H3.
What are the key properties of 2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]benzonitrile?
2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]benzonitrile has a molecular weight of 447.51 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 118483110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).