4-[[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]amino]-3,5-difluorobenzonitrile

C18H19F2N5 — CID 133336137

IUPAC4-[[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]amino]-3,5-difluorobenzonitrile
SMILESCc1cc(N2CCC(Nc3c(F)cc(C#N)cc3F)CC2)nc(C)n1
InChIInChI=1S/C18H19F2N5/c1-11-7-17(23-12(2)22-11)25-5-3-14(4-6-25)24-18-15(19)8-13(10-21)9-16(18)20/h7-9,14,24H,3-6H2,1-2H3
InChIKeyZCMIPYUJCZXHMK-UHFFFAOYSA-N
MW343.38 g/mol
LogP3.32
Rot. Bonds3

About 4-[[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]amino]-3,5-difluorobenzonitrile

4-[[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]amino]-3,5-difluorobenzonitrile (PubChem CID 133336137) has the molecular formula C18H19F2N5 and a molecular weight of 343.38 g/mol. Its IUPAC name is 4-[[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]amino]-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-[[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]amino]-3,5-difluorobenzonitrile
PubChem CID133336137
Molecular FormulaC18H19F2N5
Molecular Weight343.38 g/mol
Exact Mass343.16
IUPAC Name4-[[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]amino]-3,5-difluorobenzonitrile
SMILESCc1cc(N2CCC(Nc3c(F)cc(C#N)cc3F)CC2)nc(C)n1
InChIInChI=1S/C18H19F2N5/c1-11-7-17(23-12(2)22-11)25-5-3-14(4-6-25)24-18-15(19)8-13(10-21)9-16(18)20/h7-9,14,24H,3-6H2,1-2H3
InChIKeyZCMIPYUJCZXHMK-UHFFFAOYSA-N
XLogP3.32
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.32
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-fluorobenzonitrile
CID 133336170
1-(2,6-dimethylpyrimidin-4-yl)-N-(2-fluorophenyl)piperidin-4-amine
CID 133330878
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-methylpyrimidin-4-amine
CID 136512883
N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-6-methylpyrimidin-4-amine
CID 133336237
4-[(1-ethylsulfonylpiperidin-4-yl)amino]-3,5-difluorobenzonitrile
CID 51098326
N-[1-(4-cyano-6-methyl-2-pyridinyl)piperidin-4-yl]acetamide
CID 114766577
N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-2-methylquinolin-4-amine
CID 133336114
1-(2,6-dimethylpyrimidin-4-yl)-N-(3-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine
CID 133336149
3-chloro-N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]pyridin-2-amine
CID 122141204
3-chloro-N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine
CID 133336273
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]-3,5-difluorobenzonitrile?
The IUPAC name of 4-[[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]amino]-3,5-difluorobenzonitrile (CID 133336137) is 4-[[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]amino]-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-[[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]amino]-3,5-difluorobenzonitrile?
The canonical SMILES for 4-[[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]amino]-3,5-difluorobenzonitrile is Cc1cc(N2CCC(Nc3c(F)cc(C#N)cc3F)CC2)nc(C)n1.
What is the InChIKey of 4-[[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]amino]-3,5-difluorobenzonitrile?
The InChIKey is ZCMIPYUJCZXHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N5/c1-11-7-17(23-12(2)22-11)25-5-3-14(4-6-25)24-18-15(19)8-13(10-21)9-16(18)20/h7-9,14,24H,3-6H2,1-2H3.
What are the key properties of 4-[[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]amino]-3,5-difluorobenzonitrile?
4-[[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]amino]-3,5-difluorobenzonitrile has a molecular weight of 343.38 g/mol, XLogP of 3.32, 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]-3,5-difluorobenzonitrile is sourced from PubChem (CID 133336137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).