5-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-N-(1-propan-2-ylpyrrolidin-3-yl)pyrimidin-2-amine

C19H22F4N4 — CID 170925598

IUPAC5-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-N-(1-propan-2-ylpyrrolidin-3-yl)pyrimidin-2-amine
SMILESCc1nc(NC2CCN(C(C)C)C2)ncc1-c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C19H22F4N4/c1-11(2)27-7-6-14(10-27)26-18-24-9-16(12(3)25-18)15-5-4-13(8-17(15)20)19(21,22)23/h4-5,8-9,11,14H,6-7,10H2,1-3H3,(H,24,25,26)
InChIKeyKEWFJRATIHESDO-UHFFFAOYSA-N
MW382.41 g/mol
LogP4.50
Rot. Bonds4

About 5-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-N-(1-propan-2-ylpyrrolidin-3-yl)pyrimidin-2-amine

5-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-N-(1-propan-2-ylpyrrolidin-3-yl)pyrimidin-2-amine (PubChem CID 170925598) has the molecular formula C19H22F4N4 and a molecular weight of 382.41 g/mol. Its IUPAC name is 5-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-N-(1-propan-2-ylpyrrolidin-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-N-(1-propan-2-ylpyrrolidin-3-yl)pyrimidin-2-amine
PubChem CID170925598
Molecular FormulaC19H22F4N4
Molecular Weight382.41 g/mol
Exact Mass382.18
IUPAC Name5-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-N-(1-propan-2-ylpyrrolidin-3-yl)pyrimidin-2-amine
SMILESCc1nc(NC2CCN(C(C)C)C2)ncc1-c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C19H22F4N4/c1-11(2)27-7-6-14(10-27)26-18-24-9-16(12(3)25-18)15-5-4-13(8-17(15)20)19(21,22)23/h4-5,8-9,11,14H,6-7,10H2,1-3H3,(H,24,25,26)
InChIKeyKEWFJRATIHESDO-UHFFFAOYSA-N
XLogP4.50
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-N-(1-propan-2-ylpyrrolidin-3-yl)pyrimidin-2-amine?
The IUPAC name of 5-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-N-(1-propan-2-ylpyrrolidin-3-yl)pyrimidin-2-amine (CID 170925598) is 5-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-N-(1-propan-2-ylpyrrolidin-3-yl)pyrimidin-2-amine.
What is the SMILES notation for 5-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-N-(1-propan-2-ylpyrrolidin-3-yl)pyrimidin-2-amine?
The canonical SMILES for 5-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-N-(1-propan-2-ylpyrrolidin-3-yl)pyrimidin-2-amine is Cc1nc(NC2CCN(C(C)C)C2)ncc1-c1ccc(C(F)(F)F)cc1F.
What is the InChIKey of 5-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-N-(1-propan-2-ylpyrrolidin-3-yl)pyrimidin-2-amine?
The InChIKey is KEWFJRATIHESDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F4N4/c1-11(2)27-7-6-14(10-27)26-18-24-9-16(12(3)25-18)15-5-4-13(8-17(15)20)19(21,22)23/h4-5,8-9,11,14H,6-7,10H2,1-3H3,(H,24,25,26).
What are the key properties of 5-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-N-(1-propan-2-ylpyrrolidin-3-yl)pyrimidin-2-amine?
5-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-N-(1-propan-2-ylpyrrolidin-3-yl)pyrimidin-2-amine has a molecular weight of 382.41 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-N-(1-propan-2-ylpyrrolidin-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 170925598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).