5-bromo-4-N-propyl-4-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine

C9H12BrF3N4 — CID 80814938

IUPAC5-bromo-4-N-propyl-4-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine
SMILESCCCN(CC(F)(F)F)c1nc(N)ncc1Br
InChIInChI=1S/C9H12BrF3N4/c1-2-3-17(5-9(11,12)13)7-6(10)4-15-8(14)16-7/h4H,2-3,5H2,1H3,(H2,14,15,16)
InChIKeyQNQYJVWTGWVAEO-UHFFFAOYSA-N
MW313.12 g/mol
LogP2.60
Rot. Bonds4

About 5-bromo-4-N-propyl-4-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine

5-bromo-4-N-propyl-4-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine (PubChem CID 80814938) has the molecular formula C9H12BrF3N4 and a molecular weight of 313.12 g/mol. Its IUPAC name is 5-bromo-4-N-propyl-4-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-propyl-4-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine
PubChem CID80814938
Molecular FormulaC9H12BrF3N4
Molecular Weight313.12 g/mol
Exact Mass312.02
IUPAC Name5-bromo-4-N-propyl-4-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine
SMILESCCCN(CC(F)(F)F)c1nc(N)ncc1Br
InChIInChI=1S/C9H12BrF3N4/c1-2-3-17(5-9(11,12)13)7-6(10)4-15-8(14)16-7/h4H,2-3,5H2,1H3,(H2,14,15,16)
InChIKeyQNQYJVWTGWVAEO-UHFFFAOYSA-N
XLogP2.60
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.12
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-propyl-4-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-4-N-propyl-4-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine (CID 80814938) is 5-bromo-4-N-propyl-4-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-4-N-propyl-4-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-4-N-propyl-4-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine is CCCN(CC(F)(F)F)c1nc(N)ncc1Br.
What is the InChIKey of 5-bromo-4-N-propyl-4-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine?
The InChIKey is QNQYJVWTGWVAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrF3N4/c1-2-3-17(5-9(11,12)13)7-6(10)4-15-8(14)16-7/h4H,2-3,5H2,1H3,(H2,14,15,16).
What are the key properties of 5-bromo-4-N-propyl-4-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine?
5-bromo-4-N-propyl-4-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine has a molecular weight of 313.12 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-propyl-4-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 80814938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).