4-(3-tert-butyl-4-propan-2-yloxyphenyl)-2-piperidin-1-ylpyrimidine

C22H31N3O — CID 67606660

IUPAC4-(3-tert-butyl-4-propan-2-yloxyphenyl)-2-piperidin-1-ylpyrimidine
SMILESCC(C)Oc1ccc(-c2ccnc(N3CCCCC3)n2)cc1C(C)(C)C
InChIInChI=1S/C22H31N3O/c1-16(2)26-20-10-9-17(15-18(20)22(3,4)5)19-11-12-23-21(24-19)25-13-7-6-8-14-25/h9-12,15-16H,6-8,13-14H2,1-5H3
InChIKeyQTNZWEAGLDQXBM-UHFFFAOYSA-N
MW353.51 g/mol
LogP5.22
Rot. Bonds4

About 4-(3-tert-butyl-4-propan-2-yloxyphenyl)-2-piperidin-1-ylpyrimidine

4-(3-tert-butyl-4-propan-2-yloxyphenyl)-2-piperidin-1-ylpyrimidine (PubChem CID 67606660) has the molecular formula C22H31N3O and a molecular weight of 353.51 g/mol. Its IUPAC name is 4-(3-tert-butyl-4-propan-2-yloxyphenyl)-2-piperidin-1-ylpyrimidine.

Molecular Properties

Compound Name4-(3-tert-butyl-4-propan-2-yloxyphenyl)-2-piperidin-1-ylpyrimidine
PubChem CID67606660
Molecular FormulaC22H31N3O
Molecular Weight353.51 g/mol
Exact Mass353.25
IUPAC Name4-(3-tert-butyl-4-propan-2-yloxyphenyl)-2-piperidin-1-ylpyrimidine
SMILESCC(C)Oc1ccc(-c2ccnc(N3CCCCC3)n2)cc1C(C)(C)C
InChIInChI=1S/C22H31N3O/c1-16(2)26-20-10-9-17(15-18(20)22(3,4)5)19-11-12-23-21(24-19)25-13-7-6-8-14-25/h9-12,15-16H,6-8,13-14H2,1-5H3
InChIKeyQTNZWEAGLDQXBM-UHFFFAOYSA-N
XLogP5.22
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.51
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-tert-butyl-4-propan-2-yloxyphenyl)-2-(3-methylpyrrolidin-1-yl)pyrimidine
CID 67632902
4-(3-tert-butyl-4-cyclopentyloxyphenyl)-2-piperazin-1-ylpyrimidine
CID 67606824
tert-butyl 4-[4-(3-propan-2-yl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 67607113
4-(4-methylphenyl)-2-piperidin-1-ylpyrimidine
CID 51371027
1-[4-[2-(azepan-1-yl)pyrimidin-4-yl]phenyl]ethanamine
CID 82021930
[5-[4-(3-tert-butyl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]-2-pyridinyl]methanamine
CID 67606895
1-[4-[2-(azepan-1-yl)pyrimidin-4-yl]phenyl]ethanamine;hydrochloride
CID 82021929
2-amino-2-[4-[4-[3-tert-butyl-4-(propan-2-ylamino)phenyl]pyrimidin-2-yl]phenyl]ethanol;2-amino-2-[4-[4-(3-tert-butyl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]ethanol
CID 158947602
tert-butyl-[1-[4-[4-(3-tert-butyl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]-2-hydroxyethyl]carbamic acid
CID 67608989
4-(3-nitrophenyl)-2-piperidin-1-ylpyrimidine
CID 66493923
1-(4-pyrrolidin-1-ylpyrimidin-2-yl)azepane
CID 112883879
N-(2-tert-butylphenyl)-2-piperidin-1-ylpyrimidin-4-amine
CID 112884701

Frequently Asked Questions

What is the IUPAC name of 4-(3-tert-butyl-4-propan-2-yloxyphenyl)-2-piperidin-1-ylpyrimidine?
The IUPAC name of 4-(3-tert-butyl-4-propan-2-yloxyphenyl)-2-piperidin-1-ylpyrimidine (CID 67606660) is 4-(3-tert-butyl-4-propan-2-yloxyphenyl)-2-piperidin-1-ylpyrimidine.
What is the SMILES notation for 4-(3-tert-butyl-4-propan-2-yloxyphenyl)-2-piperidin-1-ylpyrimidine?
The canonical SMILES for 4-(3-tert-butyl-4-propan-2-yloxyphenyl)-2-piperidin-1-ylpyrimidine is CC(C)Oc1ccc(-c2ccnc(N3CCCCC3)n2)cc1C(C)(C)C.
What is the InChIKey of 4-(3-tert-butyl-4-propan-2-yloxyphenyl)-2-piperidin-1-ylpyrimidine?
The InChIKey is QTNZWEAGLDQXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O/c1-16(2)26-20-10-9-17(15-18(20)22(3,4)5)19-11-12-23-21(24-19)25-13-7-6-8-14-25/h9-12,15-16H,6-8,13-14H2,1-5H3.
What are the key properties of 4-(3-tert-butyl-4-propan-2-yloxyphenyl)-2-piperidin-1-ylpyrimidine?
4-(3-tert-butyl-4-propan-2-yloxyphenyl)-2-piperidin-1-ylpyrimidine has a molecular weight of 353.51 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-tert-butyl-4-propan-2-yloxyphenyl)-2-piperidin-1-ylpyrimidine is sourced from PubChem (CID 67606660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).