N-[(1R,3R,4R)-3-methoxy-2,2,4-trimethylcyclobutyl]-4-(trifluoromethyl)pyrimidin-2-amine

C13H18F3N3O — CID 97335274

IUPACN-[(1R,3R,4R)-3-methoxy-2,2,4-trimethylcyclobutyl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCO[C@@H]1[C@H](C)[C@@H](Nc2nccc(C(F)(F)F)n2)C1(C)C
InChIInChI=1S/C13H18F3N3O/c1-7-9(12(2,3)10(7)20-4)19-11-17-6-5-8(18-11)13(14,15)16/h5-7,9-10H,1-4H3,(H,17,18,19)/t7-,9-,10-/m1/s1
InChIKeyXUVAJPPLBHLBPW-SZEHBUNVSA-N
MW289.30 g/mol
LogP2.97
Rot. Bonds3

About N-[(1R,3R,4R)-3-methoxy-2,2,4-trimethylcyclobutyl]-4-(trifluoromethyl)pyrimidin-2-amine

N-[(1R,3R,4R)-3-methoxy-2,2,4-trimethylcyclobutyl]-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 97335274) has the molecular formula C13H18F3N3O and a molecular weight of 289.30 g/mol. Its IUPAC name is N-[(1R,3R,4R)-3-methoxy-2,2,4-trimethylcyclobutyl]-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(1R,3R,4R)-3-methoxy-2,2,4-trimethylcyclobutyl]-4-(trifluoromethyl)pyrimidin-2-amine
PubChem CID97335274
Molecular FormulaC13H18F3N3O
Molecular Weight289.30 g/mol
Exact Mass289.14
IUPAC NameN-[(1R,3R,4R)-3-methoxy-2,2,4-trimethylcyclobutyl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCO[C@@H]1[C@H](C)[C@@H](Nc2nccc(C(F)(F)F)n2)C1(C)C
InChIInChI=1S/C13H18F3N3O/c1-7-9(12(2,3)10(7)20-4)19-11-17-6-5-8(18-11)13(14,15)16/h5-7,9-10H,1-4H3,(H,17,18,19)/t7-,9-,10-/m1/s1
InChIKeyXUVAJPPLBHLBPW-SZEHBUNVSA-N
XLogP2.97
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3R,4R)-3-methoxy-2,2,4-trimethylcyclobutyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[(1R,3R,4R)-3-methoxy-2,2,4-trimethylcyclobutyl]-4-(trifluoromethyl)pyrimidin-2-amine (CID 97335274) is N-[(1R,3R,4R)-3-methoxy-2,2,4-trimethylcyclobutyl]-4-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[(1R,3R,4R)-3-methoxy-2,2,4-trimethylcyclobutyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[(1R,3R,4R)-3-methoxy-2,2,4-trimethylcyclobutyl]-4-(trifluoromethyl)pyrimidin-2-amine is CO[C@@H]1[C@H](C)[C@@H](Nc2nccc(C(F)(F)F)n2)C1(C)C.
What is the InChIKey of N-[(1R,3R,4R)-3-methoxy-2,2,4-trimethylcyclobutyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is XUVAJPPLBHLBPW-SZEHBUNVSA-N. The full InChI is InChI=1S/C13H18F3N3O/c1-7-9(12(2,3)10(7)20-4)19-11-17-6-5-8(18-11)13(14,15)16/h5-7,9-10H,1-4H3,(H,17,18,19)/t7-,9-,10-/m1/s1.
What are the key properties of N-[(1R,3R,4R)-3-methoxy-2,2,4-trimethylcyclobutyl]-4-(trifluoromethyl)pyrimidin-2-amine?
N-[(1R,3R,4R)-3-methoxy-2,2,4-trimethylcyclobutyl]-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 289.30 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3R,4R)-3-methoxy-2,2,4-trimethylcyclobutyl]-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 97335274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).