4-N-tert-butyl-2-(6-methyl-2-pyridinyl)-6-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,6-diamine

C20H21F3N6 — CID 121388250

IUPAC4-N-tert-butyl-2-(6-methyl-2-pyridinyl)-6-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,6-diamine
SMILESCc1cccc(-c2nc(Nc3cc(C(F)(F)F)ccn3)cc(NC(C)(C)C)n2)n1
InChIInChI=1S/C20H21F3N6/c1-12-6-5-7-14(25-12)18-27-16(11-17(28-18)29-19(2,3)4)26-15-10-13(8-9-24-15)20(21,22)23/h5-11H,1-4H3,(H2,24,26,27,28,29)
InChIKeyWOJMCTWHRHZQPP-UHFFFAOYSA-N
MW402.42 g/mol
LogP5.21
Rot. Bonds4

About 4-N-tert-butyl-2-(6-methyl-2-pyridinyl)-6-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,6-diamine

4-N-tert-butyl-2-(6-methyl-2-pyridinyl)-6-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,6-diamine (PubChem CID 121388250) has the molecular formula C20H21F3N6 and a molecular weight of 402.42 g/mol. Its IUPAC name is 4-N-tert-butyl-2-(6-methyl-2-pyridinyl)-6-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-tert-butyl-2-(6-methyl-2-pyridinyl)-6-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,6-diamine
PubChem CID121388250
Molecular FormulaC20H21F3N6
Molecular Weight402.42 g/mol
Exact Mass402.18
IUPAC Name4-N-tert-butyl-2-(6-methyl-2-pyridinyl)-6-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,6-diamine
SMILESCc1cccc(-c2nc(Nc3cc(C(F)(F)F)ccn3)cc(NC(C)(C)C)n2)n1
InChIInChI=1S/C20H21F3N6/c1-12-6-5-7-14(25-12)18-27-16(11-17(28-18)29-19(2,3)4)26-15-10-13(8-9-24-15)20(21,22)23/h5-11H,1-4H3,(H2,24,26,27,28,29)
InChIKeyWOJMCTWHRHZQPP-UHFFFAOYSA-N
XLogP5.21
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.42
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-tert-butyl-2-(6-methyl-2-pyridinyl)-6-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-tert-butyl-2-(6-methyl-2-pyridinyl)-6-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,6-diamine (CID 121388250) is 4-N-tert-butyl-2-(6-methyl-2-pyridinyl)-6-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-tert-butyl-2-(6-methyl-2-pyridinyl)-6-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-tert-butyl-2-(6-methyl-2-pyridinyl)-6-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,6-diamine is Cc1cccc(-c2nc(Nc3cc(C(F)(F)F)ccn3)cc(NC(C)(C)C)n2)n1.
What is the InChIKey of 4-N-tert-butyl-2-(6-methyl-2-pyridinyl)-6-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,6-diamine?
The InChIKey is WOJMCTWHRHZQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6/c1-12-6-5-7-14(25-12)18-27-16(11-17(28-18)29-19(2,3)4)26-15-10-13(8-9-24-15)20(21,22)23/h5-11H,1-4H3,(H2,24,26,27,28,29).
What are the key properties of 4-N-tert-butyl-2-(6-methyl-2-pyridinyl)-6-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,6-diamine?
4-N-tert-butyl-2-(6-methyl-2-pyridinyl)-6-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,6-diamine has a molecular weight of 402.42 g/mol, XLogP of 5.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-tert-butyl-2-(6-methyl-2-pyridinyl)-6-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 121388250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).