5-[4-bromo-2-(trifluoromethyl)phenyl]-4-N-propan-2-ylpyrimidine-2,4-diamine

C14H14BrF3N4 — CID 135350623

IUPAC5-[4-bromo-2-(trifluoromethyl)phenyl]-4-N-propan-2-ylpyrimidine-2,4-diamine
SMILESCC(C)Nc1nc(N)ncc1-c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C14H14BrF3N4/c1-7(2)21-12-10(6-20-13(19)22-12)9-4-3-8(15)5-11(9)14(16,17)18/h3-7H,1-2H3,(H3,19,20,21,22)
InChIKeyYRPLXRVHNZDOJW-UHFFFAOYSA-N
MW375.19 g/mol
LogP4.33
Rot. Bonds3

About 5-[4-bromo-2-(trifluoromethyl)phenyl]-4-N-propan-2-ylpyrimidine-2,4-diamine

5-[4-bromo-2-(trifluoromethyl)phenyl]-4-N-propan-2-ylpyrimidine-2,4-diamine (PubChem CID 135350623) has the molecular formula C14H14BrF3N4 and a molecular weight of 375.19 g/mol. Its IUPAC name is 5-[4-bromo-2-(trifluoromethyl)phenyl]-4-N-propan-2-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[4-bromo-2-(trifluoromethyl)phenyl]-4-N-propan-2-ylpyrimidine-2,4-diamine
PubChem CID135350623
Molecular FormulaC14H14BrF3N4
Molecular Weight375.19 g/mol
Exact Mass374.04
IUPAC Name5-[4-bromo-2-(trifluoromethyl)phenyl]-4-N-propan-2-ylpyrimidine-2,4-diamine
SMILESCC(C)Nc1nc(N)ncc1-c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C14H14BrF3N4/c1-7(2)21-12-10(6-20-13(19)22-12)9-4-3-8(15)5-11(9)14(16,17)18/h3-7H,1-2H3,(H3,19,20,21,22)
InChIKeyYRPLXRVHNZDOJW-UHFFFAOYSA-N
XLogP4.33
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.19
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-bromo-2-(trifluoromethyl)phenyl]-4-N-propan-2-ylpyrimidine-2,4-diamine?
The IUPAC name of 5-[4-bromo-2-(trifluoromethyl)phenyl]-4-N-propan-2-ylpyrimidine-2,4-diamine (CID 135350623) is 5-[4-bromo-2-(trifluoromethyl)phenyl]-4-N-propan-2-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-[4-bromo-2-(trifluoromethyl)phenyl]-4-N-propan-2-ylpyrimidine-2,4-diamine?
The canonical SMILES for 5-[4-bromo-2-(trifluoromethyl)phenyl]-4-N-propan-2-ylpyrimidine-2,4-diamine is CC(C)Nc1nc(N)ncc1-c1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 5-[4-bromo-2-(trifluoromethyl)phenyl]-4-N-propan-2-ylpyrimidine-2,4-diamine?
The InChIKey is YRPLXRVHNZDOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrF3N4/c1-7(2)21-12-10(6-20-13(19)22-12)9-4-3-8(15)5-11(9)14(16,17)18/h3-7H,1-2H3,(H3,19,20,21,22).
What are the key properties of 5-[4-bromo-2-(trifluoromethyl)phenyl]-4-N-propan-2-ylpyrimidine-2,4-diamine?
5-[4-bromo-2-(trifluoromethyl)phenyl]-4-N-propan-2-ylpyrimidine-2,4-diamine has a molecular weight of 375.19 g/mol, XLogP of 4.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-bromo-2-(trifluoromethyl)phenyl]-4-N-propan-2-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 135350623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).