4-[[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]amino]-3-fluorobenzonitrile

C18H20FN5 — CID 133336170

IUPAC4-[[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]amino]-3-fluorobenzonitrile
SMILESCc1cc(N2CCC(Nc3ccc(C#N)cc3F)CC2)nc(C)n1
InChIInChI=1S/C18H20FN5/c1-12-9-18(22-13(2)21-12)24-7-5-15(6-8-24)23-17-4-3-14(11-20)10-16(17)19/h3-4,9-10,15,23H,5-8H2,1-2H3
InChIKeyDDTIOZNPDIPWCX-UHFFFAOYSA-N
MW325.39 g/mol
LogP3.19
Rot. Bonds3

About 4-[[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]amino]-3-fluorobenzonitrile

4-[[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]amino]-3-fluorobenzonitrile (PubChem CID 133336170) has the molecular formula C18H20FN5 and a molecular weight of 325.39 g/mol. Its IUPAC name is 4-[[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]amino]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]amino]-3-fluorobenzonitrile
PubChem CID133336170
Molecular FormulaC18H20FN5
Molecular Weight325.39 g/mol
Exact Mass325.17
IUPAC Name4-[[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]amino]-3-fluorobenzonitrile
SMILESCc1cc(N2CCC(Nc3ccc(C#N)cc3F)CC2)nc(C)n1
InChIInChI=1S/C18H20FN5/c1-12-9-18(22-13(2)21-12)24-7-5-15(6-8-24)23-17-4-3-14(11-20)10-16(17)19/h3-4,9-10,15,23H,5-8H2,1-2H3
InChIKeyDDTIOZNPDIPWCX-UHFFFAOYSA-N
XLogP3.19
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]amino]-3,5-difluorobenzonitrile
CID 133336137
1-(2,6-dimethylpyrimidin-4-yl)-N-(2-fluorophenyl)piperidin-4-amine
CID 133330878
4-[[1-(cyanomethyl)piperidin-4-yl]amino]-3-fluorobenzonitrile
CID 63626255
2-[[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]amino]pyridine-3-carbonitrile
CID 133336053
N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-2-methylquinolin-4-amine
CID 133336114
N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-2-methylpyrimidin-4-amine
CID 136512883
2-[[1-(6-chloro-2-methylpyrimidin-4-yl)piperidin-4-yl]amino]benzonitrile
CID 126841981
1-(2,6-dimethylpyrimidin-4-yl)-N-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-amine
CID 133336093
1-(2,6-dimethylpyrimidin-4-yl)-N-(3-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine
CID 133336149
3,5-difluoro-4-[4-(2-fluoroanilino)piperidin-1-yl]benzonitrile
CID 133330748
N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-6-methylpyrimidin-4-amine
CID 133336237
4-[4-(4-fluorophenoxy)piperidin-1-yl]-2,6-dimethylpyrimidine
CID 133345860

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]amino]-3-fluorobenzonitrile?
The IUPAC name of 4-[[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]amino]-3-fluorobenzonitrile (CID 133336170) is 4-[[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]amino]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]amino]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]amino]-3-fluorobenzonitrile is Cc1cc(N2CCC(Nc3ccc(C#N)cc3F)CC2)nc(C)n1.
What is the InChIKey of 4-[[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]amino]-3-fluorobenzonitrile?
The InChIKey is DDTIOZNPDIPWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5/c1-12-9-18(22-13(2)21-12)24-7-5-15(6-8-24)23-17-4-3-14(11-20)10-16(17)19/h3-4,9-10,15,23H,5-8H2,1-2H3.
What are the key properties of 4-[[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]amino]-3-fluorobenzonitrile?
4-[[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]amino]-3-fluorobenzonitrile has a molecular weight of 325.39 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]amino]-3-fluorobenzonitrile is sourced from PubChem (CID 133336170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).