4-N-pyridin-3-yl-6-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

C16H12F3N5 — CID 71286698

IUPAC4-N-pyridin-3-yl-6-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESNc1nc(Nc2cccnc2)cc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C16H12F3N5/c17-16(18,19)11-4-1-3-10(7-11)13-8-14(24-15(20)23-13)22-12-5-2-6-21-9-12/h1-9H,(H3,20,22,23,24)
InChIKeyRVQUILKJCCSEQV-UHFFFAOYSA-N
MW331.30 g/mol
LogP3.88
Rot. Bonds3

About 4-N-pyridin-3-yl-6-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

4-N-pyridin-3-yl-6-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 71286698) has the molecular formula C16H12F3N5 and a molecular weight of 331.30 g/mol. Its IUPAC name is 4-N-pyridin-3-yl-6-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-pyridin-3-yl-6-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
PubChem CID71286698
Molecular FormulaC16H12F3N5
Molecular Weight331.30 g/mol
Exact Mass331.10
IUPAC Name4-N-pyridin-3-yl-6-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESNc1nc(Nc2cccnc2)cc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C16H12F3N5/c17-16(18,19)11-4-1-3-10(7-11)13-8-14(24-15(20)23-13)22-12-5-2-6-21-9-12/h1-9H,(H3,20,22,23,24)
InChIKeyRVQUILKJCCSEQV-UHFFFAOYSA-N
XLogP3.88
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.30
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-pyridin-3-yl-6-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-pyridin-3-yl-6-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (CID 71286698) is 4-N-pyridin-3-yl-6-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-pyridin-3-yl-6-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-pyridin-3-yl-6-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is Nc1nc(Nc2cccnc2)cc(-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 4-N-pyridin-3-yl-6-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is RVQUILKJCCSEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N5/c17-16(18,19)11-4-1-3-10(7-11)13-8-14(24-15(20)23-13)22-12-5-2-6-21-9-12/h1-9H,(H3,20,22,23,24).
What are the key properties of 4-N-pyridin-3-yl-6-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
4-N-pyridin-3-yl-6-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 331.30 g/mol, XLogP of 3.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-pyridin-3-yl-6-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 71286698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).