5-methyl-6-[1-(2-methylpropyl)pyrazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine

C19H20F3N5O — CID 42635812

IUPAC5-methyl-6-[1-(2-methylpropyl)pyrazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
SMILESCc1c(Nc2ccc(OC(F)(F)F)cc2)ncnc1-c1cnn(CC(C)C)c1
InChIInChI=1S/C19H20F3N5O/c1-12(2)9-27-10-14(8-25-27)17-13(3)18(24-11-23-17)26-15-4-6-16(7-5-15)28-19(20,21)22/h4-8,10-12H,9H2,1-3H3,(H,23,24,26)
InChIKeyWYBQBMZXQPBDCA-UHFFFAOYSA-N
MW391.40 g/mol
LogP4.95
Rot. Bonds6

About 5-methyl-6-[1-(2-methylpropyl)pyrazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine

5-methyl-6-[1-(2-methylpropyl)pyrazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine (PubChem CID 42635812) has the molecular formula C19H20F3N5O and a molecular weight of 391.40 g/mol. Its IUPAC name is 5-methyl-6-[1-(2-methylpropyl)pyrazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-methyl-6-[1-(2-methylpropyl)pyrazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
PubChem CID42635812
Molecular FormulaC19H20F3N5O
Molecular Weight391.40 g/mol
Exact Mass391.16
IUPAC Name5-methyl-6-[1-(2-methylpropyl)pyrazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
SMILESCc1c(Nc2ccc(OC(F)(F)F)cc2)ncnc1-c1cnn(CC(C)C)c1
InChIInChI=1S/C19H20F3N5O/c1-12(2)9-27-10-14(8-25-27)17-13(3)18(24-11-23-17)26-15-4-6-16(7-5-15)28-19(20,21)22/h4-8,10-12H,9H2,1-3H3,(H,23,24,26)
InChIKeyWYBQBMZXQPBDCA-UHFFFAOYSA-N
XLogP4.95
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-[1-(2-methylpropyl)pyrazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine?
The IUPAC name of 5-methyl-6-[1-(2-methylpropyl)pyrazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine (CID 42635812) is 5-methyl-6-[1-(2-methylpropyl)pyrazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine.
What is the SMILES notation for 5-methyl-6-[1-(2-methylpropyl)pyrazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine?
The canonical SMILES for 5-methyl-6-[1-(2-methylpropyl)pyrazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine is Cc1c(Nc2ccc(OC(F)(F)F)cc2)ncnc1-c1cnn(CC(C)C)c1.
What is the InChIKey of 5-methyl-6-[1-(2-methylpropyl)pyrazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine?
The InChIKey is WYBQBMZXQPBDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5O/c1-12(2)9-27-10-14(8-25-27)17-13(3)18(24-11-23-17)26-15-4-6-16(7-5-15)28-19(20,21)22/h4-8,10-12H,9H2,1-3H3,(H,23,24,26).
What are the key properties of 5-methyl-6-[1-(2-methylpropyl)pyrazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine?
5-methyl-6-[1-(2-methylpropyl)pyrazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine has a molecular weight of 391.40 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-[1-(2-methylpropyl)pyrazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 42635812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).