4-N-pentyl-4-N-propan-2-yl-2-(trifluoromethyl)pyrimidine-4,6-diamine

C13H21F3N4 — CID 106771413

IUPAC4-N-pentyl-4-N-propan-2-yl-2-(trifluoromethyl)pyrimidine-4,6-diamine
SMILESCCCCCN(c1cc(N)nc(C(F)(F)F)n1)C(C)C
InChIInChI=1S/C13H21F3N4/c1-4-5-6-7-20(9(2)3)11-8-10(17)18-12(19-11)13(14,15)16/h8-9H,4-7H2,1-3H3,(H2,17,18,19)
InChIKeyPMOBYASWZKGESU-UHFFFAOYSA-N
MW290.33 g/mol
LogP3.48
Rot. Bonds6

About 4-N-pentyl-4-N-propan-2-yl-2-(trifluoromethyl)pyrimidine-4,6-diamine

4-N-pentyl-4-N-propan-2-yl-2-(trifluoromethyl)pyrimidine-4,6-diamine (PubChem CID 106771413) has the molecular formula C13H21F3N4 and a molecular weight of 290.33 g/mol. Its IUPAC name is 4-N-pentyl-4-N-propan-2-yl-2-(trifluoromethyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-pentyl-4-N-propan-2-yl-2-(trifluoromethyl)pyrimidine-4,6-diamine
PubChem CID106771413
Molecular FormulaC13H21F3N4
Molecular Weight290.33 g/mol
Exact Mass290.17
IUPAC Name4-N-pentyl-4-N-propan-2-yl-2-(trifluoromethyl)pyrimidine-4,6-diamine
SMILESCCCCCN(c1cc(N)nc(C(F)(F)F)n1)C(C)C
InChIInChI=1S/C13H21F3N4/c1-4-5-6-7-20(9(2)3)11-8-10(17)18-12(19-11)13(14,15)16/h8-9H,4-7H2,1-3H3,(H2,17,18,19)
InChIKeyPMOBYASWZKGESU-UHFFFAOYSA-N
XLogP3.48
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-pentyl-4-N-propan-2-yl-2-(trifluoromethyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-pentyl-4-N-propan-2-yl-2-(trifluoromethyl)pyrimidine-4,6-diamine (CID 106771413) is 4-N-pentyl-4-N-propan-2-yl-2-(trifluoromethyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-pentyl-4-N-propan-2-yl-2-(trifluoromethyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-pentyl-4-N-propan-2-yl-2-(trifluoromethyl)pyrimidine-4,6-diamine is CCCCCN(c1cc(N)nc(C(F)(F)F)n1)C(C)C.
What is the InChIKey of 4-N-pentyl-4-N-propan-2-yl-2-(trifluoromethyl)pyrimidine-4,6-diamine?
The InChIKey is PMOBYASWZKGESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N4/c1-4-5-6-7-20(9(2)3)11-8-10(17)18-12(19-11)13(14,15)16/h8-9H,4-7H2,1-3H3,(H2,17,18,19).
What are the key properties of 4-N-pentyl-4-N-propan-2-yl-2-(trifluoromethyl)pyrimidine-4,6-diamine?
4-N-pentyl-4-N-propan-2-yl-2-(trifluoromethyl)pyrimidine-4,6-diamine has a molecular weight of 290.33 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-pentyl-4-N-propan-2-yl-2-(trifluoromethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 106771413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).