6-(3,5-dimethylpyrazol-1-yl)-2-methyl-N-[(E)-1-(2,3,4,5,6-pentafluorophenyl)ethylideneamino]pyrimidin-4-amine

C18H15F5N6 — CID 5332806

IUPAC6-(3,5-dimethylpyrazol-1-yl)-2-methyl-N-[(E)-1-(2,3,4,5,6-pentafluorophenyl)ethylideneamino]pyrimidin-4-amine
SMILESC/C(=N\Nc1cc(-n2nc(C)cc2C)nc(C)n1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H15F5N6/c1-7-5-8(2)29(28-7)12-6-11(24-10(4)25-12)27-26-9(3)13-14(19)16(21)18(23)17(22)15(13)20/h5-6H,1-4H3,(H,24,25,27)/b26-9+
InChIKeyPJVMJPSXVKBSSV-JQAMDZJQSA-N
MW410.35 g/mol
LogP4.12
Rot. Bonds4

About 6-(3,5-dimethylpyrazol-1-yl)-2-methyl-N-[(E)-1-(2,3,4,5,6-pentafluorophenyl)ethylideneamino]pyrimidin-4-amine

6-(3,5-dimethylpyrazol-1-yl)-2-methyl-N-[(E)-1-(2,3,4,5,6-pentafluorophenyl)ethylideneamino]pyrimidin-4-amine (PubChem CID 5332806) has the molecular formula C18H15F5N6 and a molecular weight of 410.35 g/mol. Its IUPAC name is 6-(3,5-dimethylpyrazol-1-yl)-2-methyl-N-[(E)-1-(2,3,4,5,6-pentafluorophenyl)ethylideneamino]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(3,5-dimethylpyrazol-1-yl)-2-methyl-N-[(E)-1-(2,3,4,5,6-pentafluorophenyl)ethylideneamino]pyrimidin-4-amine
PubChem CID5332806
Molecular FormulaC18H15F5N6
Molecular Weight410.35 g/mol
Exact Mass410.13
IUPAC Name6-(3,5-dimethylpyrazol-1-yl)-2-methyl-N-[(E)-1-(2,3,4,5,6-pentafluorophenyl)ethylideneamino]pyrimidin-4-amine
SMILESC/C(=N\Nc1cc(-n2nc(C)cc2C)nc(C)n1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H15F5N6/c1-7-5-8(2)29(28-7)12-6-11(24-10(4)25-12)27-26-9(3)13-14(19)16(21)18(23)17(22)15(13)20/h5-6H,1-4H3,(H,24,25,27)/b26-9+
InChIKeyPJVMJPSXVKBSSV-JQAMDZJQSA-N
XLogP4.12
TPSA67.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.35
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4,6-bis(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidine
CID 102051125
4-chloro-6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidine
CID 762223
6-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-2-methylpyrimidin-4-amine
CID 5338791
6-(3,5-dimethylpyrazol-1-yl)-N-methyl-2-methylsulfanylpyrimidin-4-amine
CID 80853237
2-chloro-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-6-fluorobenzamide
CID 70703873
1-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-3-(4-fluorophenyl)urea
CID 121072735
1-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-3-(2-fluorophenyl)urea
CID 121072684
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-3,5-dimethylbenzamide
CID 121074472
[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 122338036
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-4-fluoro-2-methylbenzenesulfonamide
CID 122290294
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-1,2-oxazole-5-carboxamide
CID 122290089
1-(3,5-dimethylphenyl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]urea
CID 121072691

Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethylpyrazol-1-yl)-2-methyl-N-[(E)-1-(2,3,4,5,6-pentafluorophenyl)ethylideneamino]pyrimidin-4-amine?
The IUPAC name of 6-(3,5-dimethylpyrazol-1-yl)-2-methyl-N-[(E)-1-(2,3,4,5,6-pentafluorophenyl)ethylideneamino]pyrimidin-4-amine (CID 5332806) is 6-(3,5-dimethylpyrazol-1-yl)-2-methyl-N-[(E)-1-(2,3,4,5,6-pentafluorophenyl)ethylideneamino]pyrimidin-4-amine.
What is the SMILES notation for 6-(3,5-dimethylpyrazol-1-yl)-2-methyl-N-[(E)-1-(2,3,4,5,6-pentafluorophenyl)ethylideneamino]pyrimidin-4-amine?
The canonical SMILES for 6-(3,5-dimethylpyrazol-1-yl)-2-methyl-N-[(E)-1-(2,3,4,5,6-pentafluorophenyl)ethylideneamino]pyrimidin-4-amine is C/C(=N\Nc1cc(-n2nc(C)cc2C)nc(C)n1)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 6-(3,5-dimethylpyrazol-1-yl)-2-methyl-N-[(E)-1-(2,3,4,5,6-pentafluorophenyl)ethylideneamino]pyrimidin-4-amine?
The InChIKey is PJVMJPSXVKBSSV-JQAMDZJQSA-N. The full InChI is InChI=1S/C18H15F5N6/c1-7-5-8(2)29(28-7)12-6-11(24-10(4)25-12)27-26-9(3)13-14(19)16(21)18(23)17(22)15(13)20/h5-6H,1-4H3,(H,24,25,27)/b26-9+.
What are the key properties of 6-(3,5-dimethylpyrazol-1-yl)-2-methyl-N-[(E)-1-(2,3,4,5,6-pentafluorophenyl)ethylideneamino]pyrimidin-4-amine?
6-(3,5-dimethylpyrazol-1-yl)-2-methyl-N-[(E)-1-(2,3,4,5,6-pentafluorophenyl)ethylideneamino]pyrimidin-4-amine has a molecular weight of 410.35 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethylpyrazol-1-yl)-2-methyl-N-[(E)-1-(2,3,4,5,6-pentafluorophenyl)ethylideneamino]pyrimidin-4-amine is sourced from PubChem (CID 5332806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).