5-propyl-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine

C9H13F3N4 — CID 80784895

IUPAC5-propyl-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine
SMILESCCCc1c(N)ncnc1NCC(F)(F)F
InChIInChI=1S/C9H13F3N4/c1-2-3-6-7(13)15-5-16-8(6)14-4-9(10,11)12/h5H,2-4H2,1H3,(H3,13,14,15,16)
InChIKeyJIJDORZBVUKIAS-UHFFFAOYSA-N
MW234.22 g/mol
LogP1.99
Rot. Bonds4

About 5-propyl-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine

5-propyl-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine (PubChem CID 80784895) has the molecular formula C9H13F3N4 and a molecular weight of 234.22 g/mol. Its IUPAC name is 5-propyl-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-propyl-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine
PubChem CID80784895
Molecular FormulaC9H13F3N4
Molecular Weight234.22 g/mol
Exact Mass234.11
IUPAC Name5-propyl-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine
SMILESCCCc1c(N)ncnc1NCC(F)(F)F
InChIInChI=1S/C9H13F3N4/c1-2-3-6-7(13)15-5-16-8(6)14-4-9(10,11)12/h5H,2-4H2,1H3,(H3,13,14,15,16)
InChIKeyJIJDORZBVUKIAS-UHFFFAOYSA-N
XLogP1.99
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-propyl-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine?
The IUPAC name of 5-propyl-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine (CID 80784895) is 5-propyl-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 5-propyl-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine?
The canonical SMILES for 5-propyl-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine is CCCc1c(N)ncnc1NCC(F)(F)F.
What is the InChIKey of 5-propyl-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine?
The InChIKey is JIJDORZBVUKIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4/c1-2-3-6-7(13)15-5-16-8(6)14-4-9(10,11)12/h5H,2-4H2,1H3,(H3,13,14,15,16).
What are the key properties of 5-propyl-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine?
5-propyl-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine has a molecular weight of 234.22 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propyl-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 80784895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).