1-propan-2-yl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-2H-pyrimidin-4-amine

C16H20F3N3 — CID 174925522

IUPAC1-propan-2-yl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-2H-pyrimidin-4-amine
SMILESCC(NC1=NCN(C(C)C)C=C1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H20F3N3/c1-11(2)22-8-7-15(20-10-22)21-12(3)13-5-4-6-14(9-13)16(17,18)19/h4-9,11-12H,10H2,1-3H3,(H,20,21)
InChIKeyJNZNHGGTFYUJST-UHFFFAOYSA-N
MW311.35 g/mol
LogP3.95
Rot. Bonds3

About 1-propan-2-yl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-2H-pyrimidin-4-amine

1-propan-2-yl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-2H-pyrimidin-4-amine (PubChem CID 174925522) has the molecular formula C16H20F3N3 and a molecular weight of 311.35 g/mol. Its IUPAC name is 1-propan-2-yl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-2H-pyrimidin-4-amine.

Molecular Properties

Compound Name1-propan-2-yl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-2H-pyrimidin-4-amine
PubChem CID174925522
Molecular FormulaC16H20F3N3
Molecular Weight311.35 g/mol
Exact Mass311.16
IUPAC Name1-propan-2-yl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-2H-pyrimidin-4-amine
SMILESCC(NC1=NCN(C(C)C)C=C1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H20F3N3/c1-11(2)22-8-7-15(20-10-22)21-12(3)13-5-4-6-14(9-13)16(17,18)19/h4-9,11-12H,10H2,1-3H3,(H,20,21)
InChIKeyJNZNHGGTFYUJST-UHFFFAOYSA-N
XLogP3.95
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-2H-pyrimidin-4-amine?
The IUPAC name of 1-propan-2-yl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-2H-pyrimidin-4-amine (CID 174925522) is 1-propan-2-yl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-2H-pyrimidin-4-amine.
What is the SMILES notation for 1-propan-2-yl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-2H-pyrimidin-4-amine?
The canonical SMILES for 1-propan-2-yl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-2H-pyrimidin-4-amine is CC(NC1=NCN(C(C)C)C=C1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-propan-2-yl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-2H-pyrimidin-4-amine?
The InChIKey is JNZNHGGTFYUJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3/c1-11(2)22-8-7-15(20-10-22)21-12(3)13-5-4-6-14(9-13)16(17,18)19/h4-9,11-12H,10H2,1-3H3,(H,20,21).
What are the key properties of 1-propan-2-yl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-2H-pyrimidin-4-amine?
1-propan-2-yl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-2H-pyrimidin-4-amine has a molecular weight of 311.35 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-2H-pyrimidin-4-amine is sourced from PubChem (CID 174925522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).