4-heptan-4-yloxy-N-(2-methoxy-5-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-amine

C19H25F3N4O2 — CID 145190817

IUPAC4-heptan-4-yloxy-N-(2-methoxy-5-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCCCC(CCC)Oc1nc(Nc2cc(OC)ncc2C)ncc1C(F)(F)F
InChIInChI=1S/C19H25F3N4O2/c1-5-7-13(8-6-2)28-17-14(19(20,21)22)11-24-18(26-17)25-15-9-16(27-4)23-10-12(15)3/h9-11,13H,5-8H2,1-4H3,(H,23,24,25,26)
InChIKeyCNQNHVBWMVRSEF-UHFFFAOYSA-N
MW398.43 g/mol
LogP5.30
Rot. Bonds9

About 4-heptan-4-yloxy-N-(2-methoxy-5-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-amine

4-heptan-4-yloxy-N-(2-methoxy-5-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 145190817) has the molecular formula C19H25F3N4O2 and a molecular weight of 398.43 g/mol. Its IUPAC name is 4-heptan-4-yloxy-N-(2-methoxy-5-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-heptan-4-yloxy-N-(2-methoxy-5-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID145190817
Molecular FormulaC19H25F3N4O2
Molecular Weight398.43 g/mol
Exact Mass398.19
IUPAC Name4-heptan-4-yloxy-N-(2-methoxy-5-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCCCC(CCC)Oc1nc(Nc2cc(OC)ncc2C)ncc1C(F)(F)F
InChIInChI=1S/C19H25F3N4O2/c1-5-7-13(8-6-2)28-17-14(19(20,21)22)11-24-18(26-17)25-15-9-16(27-4)23-10-12(15)3/h9-11,13H,5-8H2,1-4H3,(H,23,24,25,26)
InChIKeyCNQNHVBWMVRSEF-UHFFFAOYSA-N
XLogP5.30
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.43
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-heptan-4-yloxy-N-(2-methoxy-5-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-heptan-4-yloxy-N-(2-methoxy-5-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-amine (CID 145190817) is 4-heptan-4-yloxy-N-(2-methoxy-5-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-heptan-4-yloxy-N-(2-methoxy-5-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-heptan-4-yloxy-N-(2-methoxy-5-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-amine is CCCC(CCC)Oc1nc(Nc2cc(OC)ncc2C)ncc1C(F)(F)F.
What is the InChIKey of 4-heptan-4-yloxy-N-(2-methoxy-5-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is CNQNHVBWMVRSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N4O2/c1-5-7-13(8-6-2)28-17-14(19(20,21)22)11-24-18(26-17)25-15-9-16(27-4)23-10-12(15)3/h9-11,13H,5-8H2,1-4H3,(H,23,24,25,26).
What are the key properties of 4-heptan-4-yloxy-N-(2-methoxy-5-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-amine?
4-heptan-4-yloxy-N-(2-methoxy-5-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 398.43 g/mol, XLogP of 5.30, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptan-4-yloxy-N-(2-methoxy-5-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 145190817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).