1-(2,6-dimethylpyrimidin-4-yl)-N-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-amine

C18H20F3N5O2 — CID 133336093

IUPAC1-(2,6-dimethylpyrimidin-4-yl)-N-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-amine
SMILESCc1cc(N2CCC(Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)nc(C)n1
InChIInChI=1S/C18H20F3N5O2/c1-11-9-17(23-12(2)22-11)25-7-5-14(6-8-25)24-15-4-3-13(18(19,20)21)10-16(15)26(27)28/h3-4,9-10,14,24H,5-8H2,1-2H3
InChIKeyMRBMWYRVYZQMHB-UHFFFAOYSA-N
MW395.39 g/mol
LogP4.10
Rot. Bonds4

About 1-(2,6-dimethylpyrimidin-4-yl)-N-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-amine

1-(2,6-dimethylpyrimidin-4-yl)-N-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-amine (PubChem CID 133336093) has the molecular formula C18H20F3N5O2 and a molecular weight of 395.39 g/mol. Its IUPAC name is 1-(2,6-dimethylpyrimidin-4-yl)-N-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-amine.

Molecular Properties

Compound Name1-(2,6-dimethylpyrimidin-4-yl)-N-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-amine
PubChem CID133336093
Molecular FormulaC18H20F3N5O2
Molecular Weight395.39 g/mol
Exact Mass395.16
IUPAC Name1-(2,6-dimethylpyrimidin-4-yl)-N-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-amine
SMILESCc1cc(N2CCC(Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)nc(C)n1
InChIInChI=1S/C18H20F3N5O2/c1-11-9-17(23-12(2)22-11)25-7-5-14(6-8-25)24-15-4-3-13(18(19,20)21)10-16(15)26(27)28/h3-4,9-10,14,24H,5-8H2,1-2H3
InChIKeyMRBMWYRVYZQMHB-UHFFFAOYSA-N
XLogP4.10
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]amino]-3-nitro-N-propan-2-ylbenzamide
CID 133336279
1-(2,6-dimethylpyrimidin-4-yl)-N-(3-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine
CID 133336149
CID 169428335
CID 169428335
1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
CID 55433307
3-chloro-N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-5-nitropyridin-2-amine
CID 133336336
3-chloro-N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine
CID 133336273
4-[[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]amino]-3-fluorobenzonitrile
CID 133336170
N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-2-methylpyrimidin-4-amine
CID 136512883
2-[2-nitro-4-(trifluoromethyl)anilino]cyclohexan-1-ol
CID 22100123
N-(5-bromo-2-nitrophenyl)-1-(6-methyl-2-pyridinyl)piperidin-4-amine
CID 133394005
4-[[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]amino]pyridine-3-carboxamide
CID 154744321
N-(3-ethylsulfinylcyclohexyl)-2-nitro-4-(trifluoromethyl)aniline
CID 133337994

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylpyrimidin-4-yl)-N-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-amine?
The IUPAC name of 1-(2,6-dimethylpyrimidin-4-yl)-N-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-amine (CID 133336093) is 1-(2,6-dimethylpyrimidin-4-yl)-N-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-amine.
What is the SMILES notation for 1-(2,6-dimethylpyrimidin-4-yl)-N-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-amine?
The canonical SMILES for 1-(2,6-dimethylpyrimidin-4-yl)-N-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-amine is Cc1cc(N2CCC(Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)nc(C)n1.
What is the InChIKey of 1-(2,6-dimethylpyrimidin-4-yl)-N-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-amine?
The InChIKey is MRBMWYRVYZQMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N5O2/c1-11-9-17(23-12(2)22-11)25-7-5-14(6-8-25)24-15-4-3-13(18(19,20)21)10-16(15)26(27)28/h3-4,9-10,14,24H,5-8H2,1-2H3.
What are the key properties of 1-(2,6-dimethylpyrimidin-4-yl)-N-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-amine?
1-(2,6-dimethylpyrimidin-4-yl)-N-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-amine has a molecular weight of 395.39 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylpyrimidin-4-yl)-N-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-amine is sourced from PubChem (CID 133336093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).