4-N-cyclopropyl-6-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidine-2,4-diamine

C12H16F3N5 — CID 122456453

IUPAC4-N-cyclopropyl-6-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidine-2,4-diamine
SMILESNc1nc(NC2CC2)cc(N2CCC(C(F)(F)F)C2)n1
InChIInChI=1S/C12H16F3N5/c13-12(14,15)7-3-4-20(6-7)10-5-9(17-8-1-2-8)18-11(16)19-10/h5,7-8H,1-4,6H2,(H3,16,17,18,19)
InChIKeyLPXGCWWVYSRTJE-UHFFFAOYSA-N
MW287.29 g/mol
LogP2.02
Rot. Bonds3

About 4-N-cyclopropyl-6-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidine-2,4-diamine

4-N-cyclopropyl-6-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidine-2,4-diamine (PubChem CID 122456453) has the molecular formula C12H16F3N5 and a molecular weight of 287.29 g/mol. Its IUPAC name is 4-N-cyclopropyl-6-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-cyclopropyl-6-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidine-2,4-diamine
PubChem CID122456453
Molecular FormulaC12H16F3N5
Molecular Weight287.29 g/mol
Exact Mass287.14
IUPAC Name4-N-cyclopropyl-6-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidine-2,4-diamine
SMILESNc1nc(NC2CC2)cc(N2CCC(C(F)(F)F)C2)n1
InChIInChI=1S/C12H16F3N5/c13-12(14,15)7-3-4-20(6-7)10-5-9(17-8-1-2-8)18-11(16)19-10/h5,7-8H,1-4,6H2,(H3,16,17,18,19)
InChIKeyLPXGCWWVYSRTJE-UHFFFAOYSA-N
XLogP2.02
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-cyclopropyl-6-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-cyclopropyl-6-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidine-2,4-diamine (CID 122456453) is 4-N-cyclopropyl-6-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-cyclopropyl-6-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-cyclopropyl-6-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidine-2,4-diamine is Nc1nc(NC2CC2)cc(N2CCC(C(F)(F)F)C2)n1.
What is the InChIKey of 4-N-cyclopropyl-6-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidine-2,4-diamine?
The InChIKey is LPXGCWWVYSRTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N5/c13-12(14,15)7-3-4-20(6-7)10-5-9(17-8-1-2-8)18-11(16)19-10/h5,7-8H,1-4,6H2,(H3,16,17,18,19).
What are the key properties of 4-N-cyclopropyl-6-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidine-2,4-diamine?
4-N-cyclopropyl-6-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidine-2,4-diamine has a molecular weight of 287.29 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclopropyl-6-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 122456453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).