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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Related Compounds

2-N-(2-methoxy-5-methyl-4-pyridinyl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 118896267
4-N-(2-amino-4-methylphenyl)-2-N-(2-methoxy-5-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 90338980
5-chloro-N-(2-methoxy-5-methyl-4-pyridinyl)-4-methylpyrimidin-2-amine
CID 146516000
(2S)-2-[3-(2-cyclopentylprop-2-enoylamino)-4-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenoxy]propanamide
CID 130272115
2-[2-(5-methoxy-2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxy-N-methylbenzamide
CID 118908133
N-[5-[[(2S)-4-acetyl-2-methylpiperazin-1-yl]methyl]-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 90341252
4-methoxy-N-(5-methyl-1-phenylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 69085770
4-[[4-hexyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylbenzaldehyde
CID 91520278
2-methoxy-5-propan-2-yl-4-(trifluoromethyl)pyridine
CID 138551515
4-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-N-(2-methoxy-5-methyl-4-pyridinyl)-5-methylpyrimidin-2-amine
CID 155376540
4-(4-methylphenoxy)-N-phenyl-5-(trifluoromethyl)pyrimidin-2-amine
CID 172680342
N-(4-butan-2-ylphenyl)-4-ethoxy-5-(trifluoromethyl)pyrimidin-2-amine;N-(4-butan-2-ylphenyl)-4-propoxy-5-(trifluoromethyl)pyrimidin-2-amine
CID 158504862

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).