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

C14H13F6N7 — CID 5347853

IUPAC4-N-[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]-6-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESNc1nc(Nc2nc(N3CCCC3)cc(C(F)(F)F)n2)cc(C(F)(F)F)n1
InChIInChI=1S/C14H13F6N7/c15-13(16,17)7-5-9(24-11(21)22-7)25-12-23-8(14(18,19)20)6-10(26-12)27-3-1-2-4-27/h5-6H,1-4H2,(H3,21,22,23,24,25,26)
InChIKeyRCXBWOMWXVXLJO-UHFFFAOYSA-N
MW393.30 g/mol
LogP3.23
Rot. Bonds3

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

4-N-[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]-6-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 5347853) has the molecular formula C14H13F6N7 and a molecular weight of 393.30 g/mol. Its IUPAC name is 4-N-[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]-6-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]-6-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID5347853
Molecular FormulaC14H13F6N7
Molecular Weight393.30 g/mol
Exact Mass393.11
IUPAC Name4-N-[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]-6-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESNc1nc(Nc2nc(N3CCCC3)cc(C(F)(F)F)n2)cc(C(F)(F)F)n1
InChIInChI=1S/C14H13F6N7/c15-13(16,17)7-5-9(24-11(21)22-7)25-12-23-8(14(18,19)20)6-10(26-12)27-3-1-2-4-27/h5-6H,1-4H2,(H3,21,22,23,24,25,26)
InChIKeyRCXBWOMWXVXLJO-UHFFFAOYSA-N
XLogP3.23
TPSA92.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.30
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]-6-(trifluoromethyl)pyrimidine-2,4-diamine (CID 5347853) is 4-N-[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]-6-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]-6-(trifluoromethyl)pyrimidine-2,4-diamine is Nc1nc(Nc2nc(N3CCCC3)cc(C(F)(F)F)n2)cc(C(F)(F)F)n1.
What is the InChIKey of 4-N-[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is RCXBWOMWXVXLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F6N7/c15-13(16,17)7-5-9(24-11(21)22-7)25-12-23-8(14(18,19)20)6-10(26-12)27-3-1-2-4-27/h5-6H,1-4H2,(H3,21,22,23,24,25,26).
What are the key properties of 4-N-[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]-6-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]-6-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 393.30 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]-6-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 5347853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).