4-[4-(2-fluoroanilino)piperidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

C18H20FN5O2 — CID 133322794

IUPAC4-[4-(2-fluoroanilino)piperidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCn1c(N2CCC(Nc3ccccc3F)CC2)c(C#N)c(=O)n(C)c1=O
InChIInChI=1S/C18H20FN5O2/c1-22-16(13(11-20)17(25)23(2)18(22)26)24-9-7-12(8-10-24)21-15-6-4-3-5-14(15)19/h3-6,12,21H,7-10H2,1-2H3
InChIKeyNDKQYHJOZCUSCT-UHFFFAOYSA-N
MW357.39 g/mol
LogP1.18
Rot. Bonds3

About 4-[4-(2-fluoroanilino)piperidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

4-[4-(2-fluoroanilino)piperidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (PubChem CID 133322794) has the molecular formula C18H20FN5O2 and a molecular weight of 357.39 g/mol. Its IUPAC name is 4-[4-(2-fluoroanilino)piperidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[4-(2-fluoroanilino)piperidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
PubChem CID133322794
Molecular FormulaC18H20FN5O2
Molecular Weight357.39 g/mol
Exact Mass357.16
IUPAC Name4-[4-(2-fluoroanilino)piperidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCn1c(N2CCC(Nc3ccccc3F)CC2)c(C#N)c(=O)n(C)c1=O
InChIInChI=1S/C18H20FN5O2/c1-22-16(13(11-20)17(25)23(2)18(22)26)24-9-7-12(8-10-24)21-15-6-4-3-5-14(15)19/h3-6,12,21H,7-10H2,1-2H3
InChIKeyNDKQYHJOZCUSCT-UHFFFAOYSA-N
XLogP1.18
TPSA83.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-fluoroanilino)piperidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 4-[4-(2-fluoroanilino)piperidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (CID 133322794) is 4-[4-(2-fluoroanilino)piperidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[4-(2-fluoroanilino)piperidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 4-[4-(2-fluoroanilino)piperidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is Cn1c(N2CCC(Nc3ccccc3F)CC2)c(C#N)c(=O)n(C)c1=O.
What is the InChIKey of 4-[4-(2-fluoroanilino)piperidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The InChIKey is NDKQYHJOZCUSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O2/c1-22-16(13(11-20)17(25)23(2)18(22)26)24-9-7-12(8-10-24)21-15-6-4-3-5-14(15)19/h3-6,12,21H,7-10H2,1-2H3.
What are the key properties of 4-[4-(2-fluoroanilino)piperidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
4-[4-(2-fluoroanilino)piperidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile has a molecular weight of 357.39 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-fluoroanilino)piperidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 133322794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).