6-[4-(4-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-N-(oxolan-3-yl)pyrimidin-4-amine

C22H29F3N4O2 — CID 146255310

IUPAC6-[4-(4-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-N-(oxolan-3-yl)pyrimidin-4-amine
SMILESCC(COc1ccc(-c2cc(NC3CCOC3)ncn2)cc1C(F)(F)F)CC(C)(C)N
InChIInChI=1S/C22H29F3N4O2/c1-14(10-21(2,3)26)11-31-19-5-4-15(8-17(19)22(23,24)25)18-9-20(28-13-27-18)29-16-6-7-30-12-16/h4-5,8-9,13-14,16H,6-7,10-12,26H2,1-3H3,(H,27,28,29)
InChIKeyOCTHJMNHPOTYBK-UHFFFAOYSA-N
MW438.49 g/mol
LogP4.51
Rot. Bonds8

About 6-[4-(4-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-N-(oxolan-3-yl)pyrimidin-4-amine

6-[4-(4-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-N-(oxolan-3-yl)pyrimidin-4-amine (PubChem CID 146255310) has the molecular formula C22H29F3N4O2 and a molecular weight of 438.49 g/mol. Its IUPAC name is 6-[4-(4-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-N-(oxolan-3-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-(4-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-N-(oxolan-3-yl)pyrimidin-4-amine
PubChem CID146255310
Molecular FormulaC22H29F3N4O2
Molecular Weight438.49 g/mol
Exact Mass438.22
IUPAC Name6-[4-(4-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-N-(oxolan-3-yl)pyrimidin-4-amine
SMILESCC(COc1ccc(-c2cc(NC3CCOC3)ncn2)cc1C(F)(F)F)CC(C)(C)N
InChIInChI=1S/C22H29F3N4O2/c1-14(10-21(2,3)26)11-31-19-5-4-15(8-17(19)22(23,24)25)18-9-20(28-13-27-18)29-16-6-7-30-12-16/h4-5,8-9,13-14,16H,6-7,10-12,26H2,1-3H3,(H,27,28,29)
InChIKeyOCTHJMNHPOTYBK-UHFFFAOYSA-N
XLogP4.51
TPSA82.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-N-(oxolan-3-yl)pyrimidin-4-amine
CID 135284629
[2,4-dimethyl-1-[4-[2-(oxan-3-ylamino)-4-pyridinyl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid
CID 135284804
[(2S)-2,4-dimethyl-1-[4-[2-(oxan-3-ylamino)-4-pyridinyl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid
CID 137459450
4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-methylphenyl]-N-(oxolan-3-yl)pyridin-2-amine
CID 137459508
tert-butyl-[(2S)-2,4-dimethyl-1-[4-[2-(oxan-3-ylamino)-4-pyridinyl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid
CID 137459529
(4S)-5-[4-(5-chloro-2-fluoro-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine
CID 135282218
6-tert-butyl-N-[(3S)-oxolan-3-yl]pyrimidin-4-amine
CID 126724583
5-[4-(7-fluoroquinolin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine
CID 118420541
6-ethoxy-N-(oxolan-3-yl)pyrimidin-4-amine
CID 80713528
6-[6-(2-aminoethoxy)-5-chloro-3-pyridinyl]-N-(oxolan-3-yl)pyrimidin-4-amine
CID 137472092
[1-[4-(6-acetamidopyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]-tert-butylcarbamic acid
CID 137350682
4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-N-cyclopentylpyrimidin-5-amine
CID 135284556

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-N-(oxolan-3-yl)pyrimidin-4-amine?
The IUPAC name of 6-[4-(4-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-N-(oxolan-3-yl)pyrimidin-4-amine (CID 146255310) is 6-[4-(4-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-N-(oxolan-3-yl)pyrimidin-4-amine.
What is the SMILES notation for 6-[4-(4-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-N-(oxolan-3-yl)pyrimidin-4-amine?
The canonical SMILES for 6-[4-(4-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-N-(oxolan-3-yl)pyrimidin-4-amine is CC(COc1ccc(-c2cc(NC3CCOC3)ncn2)cc1C(F)(F)F)CC(C)(C)N.
What is the InChIKey of 6-[4-(4-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-N-(oxolan-3-yl)pyrimidin-4-amine?
The InChIKey is OCTHJMNHPOTYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N4O2/c1-14(10-21(2,3)26)11-31-19-5-4-15(8-17(19)22(23,24)25)18-9-20(28-13-27-18)29-16-6-7-30-12-16/h4-5,8-9,13-14,16H,6-7,10-12,26H2,1-3H3,(H,27,28,29).
What are the key properties of 6-[4-(4-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-N-(oxolan-3-yl)pyrimidin-4-amine?
6-[4-(4-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-N-(oxolan-3-yl)pyrimidin-4-amine has a molecular weight of 438.49 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-N-(oxolan-3-yl)pyrimidin-4-amine is sourced from PubChem (CID 146255310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).