5-(3-fluoro-4-methoxyphenyl)-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidine-4-carbonitrile

C19H22FN5O2 — CID 118489787

IUPAC5-(3-fluoro-4-methoxyphenyl)-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidine-4-carbonitrile
SMILESCNC1CCN(c2nc(C#N)c(-c3ccc(OC)c(F)c3)c(=O)n2C)CC1
InChIInChI=1S/C19H22FN5O2/c1-22-13-6-8-25(9-7-13)19-23-15(11-21)17(18(26)24(19)2)12-4-5-16(27-3)14(20)10-12/h4-5,10,13,22H,6-9H2,1-3H3
InChIKeyPTMUXULPQGCYIZ-UHFFFAOYSA-N
MW371.42 g/mol
LogP1.65
Rot. Bonds4

About 5-(3-fluoro-4-methoxyphenyl)-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidine-4-carbonitrile

5-(3-fluoro-4-methoxyphenyl)-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidine-4-carbonitrile (PubChem CID 118489787) has the molecular formula C19H22FN5O2 and a molecular weight of 371.42 g/mol. Its IUPAC name is 5-(3-fluoro-4-methoxyphenyl)-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidine-4-carbonitrile.

Molecular Properties

Compound Name5-(3-fluoro-4-methoxyphenyl)-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidine-4-carbonitrile
PubChem CID118489787
Molecular FormulaC19H22FN5O2
Molecular Weight371.42 g/mol
Exact Mass371.18
IUPAC Name5-(3-fluoro-4-methoxyphenyl)-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidine-4-carbonitrile
SMILESCNC1CCN(c2nc(C#N)c(-c3ccc(OC)c(F)c3)c(=O)n2C)CC1
InChIInChI=1S/C19H22FN5O2/c1-22-13-6-8-25(9-7-13)19-23-15(11-21)17(18(26)24(19)2)12-4-5-16(27-3)14(20)10-12/h4-5,10,13,22H,6-9H2,1-3H3
InChIKeyPTMUXULPQGCYIZ-UHFFFAOYSA-N
XLogP1.65
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(3-fluoro-4-methoxyphenyl)-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidine-4-carbonitrile?
The IUPAC name of 5-(3-fluoro-4-methoxyphenyl)-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidine-4-carbonitrile (CID 118489787) is 5-(3-fluoro-4-methoxyphenyl)-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidine-4-carbonitrile.
What is the SMILES notation for 5-(3-fluoro-4-methoxyphenyl)-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidine-4-carbonitrile?
The canonical SMILES for 5-(3-fluoro-4-methoxyphenyl)-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidine-4-carbonitrile is CNC1CCN(c2nc(C#N)c(-c3ccc(OC)c(F)c3)c(=O)n2C)CC1.
What is the InChIKey of 5-(3-fluoro-4-methoxyphenyl)-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidine-4-carbonitrile?
The InChIKey is PTMUXULPQGCYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O2/c1-22-13-6-8-25(9-7-13)19-23-15(11-21)17(18(26)24(19)2)12-4-5-16(27-3)14(20)10-12/h4-5,10,13,22H,6-9H2,1-3H3.
What are the key properties of 5-(3-fluoro-4-methoxyphenyl)-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidine-4-carbonitrile?
5-(3-fluoro-4-methoxyphenyl)-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidine-4-carbonitrile has a molecular weight of 371.42 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoro-4-methoxyphenyl)-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidine-4-carbonitrile is sourced from PubChem (CID 118489787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).