2-[(2R)-1-methoxyhexan-2-yl]oxy-6-(oxan-4-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine

C22H29F3N4O3 — CID 118889050

IUPAC2-[(2R)-1-methoxyhexan-2-yl]oxy-6-(oxan-4-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine
SMILESCCCC[C@H](COC)Oc1nc(Nc2cc(C(F)(F)F)ccn2)cc(C2CCOCC2)n1
InChIInChI=1S/C22H29F3N4O3/c1-3-4-5-17(14-30-2)32-21-27-18(15-7-10-31-11-8-15)13-20(29-21)28-19-12-16(6-9-26-19)22(23,24)25/h6,9,12-13,15,17H,3-5,7-8,10-11,14H2,1-2H3,(H,26,27,28,29)/t17-/m1/s1
InChIKeyNLKVCICVXZYOMB-QGZVFWFLSA-N
MW454.49 g/mol
LogP5.11
Rot. Bonds10

About 2-[(2R)-1-methoxyhexan-2-yl]oxy-6-(oxan-4-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine

2-[(2R)-1-methoxyhexan-2-yl]oxy-6-(oxan-4-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine (PubChem CID 118889050) has the molecular formula C22H29F3N4O3 and a molecular weight of 454.49 g/mol. Its IUPAC name is 2-[(2R)-1-methoxyhexan-2-yl]oxy-6-(oxan-4-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[(2R)-1-methoxyhexan-2-yl]oxy-6-(oxan-4-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine
PubChem CID118889050
Molecular FormulaC22H29F3N4O3
Molecular Weight454.49 g/mol
Exact Mass454.22
IUPAC Name2-[(2R)-1-methoxyhexan-2-yl]oxy-6-(oxan-4-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine
SMILESCCCC[C@H](COC)Oc1nc(Nc2cc(C(F)(F)F)ccn2)cc(C2CCOCC2)n1
InChIInChI=1S/C22H29F3N4O3/c1-3-4-5-17(14-30-2)32-21-27-18(15-7-10-31-11-8-15)13-20(29-21)28-19-12-16(6-9-26-19)22(23,24)25/h6,9,12-13,15,17H,3-5,7-8,10-11,14H2,1-2H3,(H,26,27,28,29)/t17-/m1/s1
InChIKeyNLKVCICVXZYOMB-QGZVFWFLSA-N
XLogP5.11
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.49
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-methoxyhexan-2-yl]oxy-6-(oxan-4-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine?
The IUPAC name of 2-[(2R)-1-methoxyhexan-2-yl]oxy-6-(oxan-4-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine (CID 118889050) is 2-[(2R)-1-methoxyhexan-2-yl]oxy-6-(oxan-4-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine.
What is the SMILES notation for 2-[(2R)-1-methoxyhexan-2-yl]oxy-6-(oxan-4-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine?
The canonical SMILES for 2-[(2R)-1-methoxyhexan-2-yl]oxy-6-(oxan-4-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine is CCCC[C@H](COC)Oc1nc(Nc2cc(C(F)(F)F)ccn2)cc(C2CCOCC2)n1.
What is the InChIKey of 2-[(2R)-1-methoxyhexan-2-yl]oxy-6-(oxan-4-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine?
The InChIKey is NLKVCICVXZYOMB-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H29F3N4O3/c1-3-4-5-17(14-30-2)32-21-27-18(15-7-10-31-11-8-15)13-20(29-21)28-19-12-16(6-9-26-19)22(23,24)25/h6,9,12-13,15,17H,3-5,7-8,10-11,14H2,1-2H3,(H,26,27,28,29)/t17-/m1/s1.
What are the key properties of 2-[(2R)-1-methoxyhexan-2-yl]oxy-6-(oxan-4-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine?
2-[(2R)-1-methoxyhexan-2-yl]oxy-6-(oxan-4-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine has a molecular weight of 454.49 g/mol, XLogP of 5.11, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-methoxyhexan-2-yl]oxy-6-(oxan-4-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine is sourced from PubChem (CID 118889050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).