4-(3-tert-butyl-4-propan-2-yloxyphenyl)-2-(3-methylpyrrolidin-1-yl)pyrimidine

C22H31N3O — CID 67632902

IUPAC4-(3-tert-butyl-4-propan-2-yloxyphenyl)-2-(3-methylpyrrolidin-1-yl)pyrimidine
SMILESCC1CCN(c2nccc(-c3ccc(OC(C)C)c(C(C)(C)C)c3)n2)C1
InChIInChI=1S/C22H31N3O/c1-15(2)26-20-8-7-17(13-18(20)22(4,5)6)19-9-11-23-21(24-19)25-12-10-16(3)14-25/h7-9,11,13,15-16H,10,12,14H2,1-6H3
InChIKeyMSKRNCLNJBQRSI-UHFFFAOYSA-N
MW353.51 g/mol
LogP5.07
Rot. Bonds4

About 4-(3-tert-butyl-4-propan-2-yloxyphenyl)-2-(3-methylpyrrolidin-1-yl)pyrimidine

4-(3-tert-butyl-4-propan-2-yloxyphenyl)-2-(3-methylpyrrolidin-1-yl)pyrimidine (PubChem CID 67632902) 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-(3-methylpyrrolidin-1-yl)pyrimidine.

Molecular Properties

Compound Name4-(3-tert-butyl-4-propan-2-yloxyphenyl)-2-(3-methylpyrrolidin-1-yl)pyrimidine
PubChem CID67632902
Molecular FormulaC22H31N3O
Molecular Weight353.51 g/mol
Exact Mass353.25
IUPAC Name4-(3-tert-butyl-4-propan-2-yloxyphenyl)-2-(3-methylpyrrolidin-1-yl)pyrimidine
SMILESCC1CCN(c2nccc(-c3ccc(OC(C)C)c(C(C)(C)C)c3)n2)C1
InChIInChI=1S/C22H31N3O/c1-15(2)26-20-8-7-17(13-18(20)22(4,5)6)19-9-11-23-21(24-19)25-12-10-16(3)14-25/h7-9,11,13,15-16H,10,12,14H2,1-6H3
InChIKeyMSKRNCLNJBQRSI-UHFFFAOYSA-N
XLogP5.07
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 ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-tert-butyl-4-propan-2-yloxyphenyl)-2-piperidin-1-ylpyrimidine
CID 67606660
4-(3-tert-butyl-4-cyclopentyloxyphenyl)-2-piperazin-1-ylpyrimidine
CID 67606824
[5-[4-(3-tert-butyl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]-2-pyridinyl]methanamine
CID 67606895
ethane;2-(3-methylpyrrolidin-1-yl)-4-propan-2-ylpyrimidine
CID 170581392
tert-butyl 4-[4-(3-propan-2-yl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 67607113
2-(3-methylpiperidin-1-yl)-4-(4-methylpiperidin-1-yl)pyrimidine
CID 112885128
5-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]-2-ethoxybenzoic acid
CID 95882535
(3R)-1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrimidin-2-yl]pyrrolidin-3-amine
CID 67247216
tert-butyl-[1-[4-[4-(3-tert-butyl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]-2-hydroxyethyl]carbamic acid
CID 67608989
4-naphthalen-2-yl-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidine
CID 68726476
[1-[4-[6-(2-methylpropoxy)naphthalen-2-yl]pyrimidin-2-yl]piperidin-4-yl]methanamine
CID 68728237
[1-(4-naphthalen-2-ylpyrimidin-2-yl)piperidin-4-yl] acetate
CID 91343706

Frequently Asked Questions

What is the IUPAC name of 4-(3-tert-butyl-4-propan-2-yloxyphenyl)-2-(3-methylpyrrolidin-1-yl)pyrimidine?
The IUPAC name of 4-(3-tert-butyl-4-propan-2-yloxyphenyl)-2-(3-methylpyrrolidin-1-yl)pyrimidine (CID 67632902) is 4-(3-tert-butyl-4-propan-2-yloxyphenyl)-2-(3-methylpyrrolidin-1-yl)pyrimidine.
What is the SMILES notation for 4-(3-tert-butyl-4-propan-2-yloxyphenyl)-2-(3-methylpyrrolidin-1-yl)pyrimidine?
The canonical SMILES for 4-(3-tert-butyl-4-propan-2-yloxyphenyl)-2-(3-methylpyrrolidin-1-yl)pyrimidine is CC1CCN(c2nccc(-c3ccc(OC(C)C)c(C(C)(C)C)c3)n2)C1.
What is the InChIKey of 4-(3-tert-butyl-4-propan-2-yloxyphenyl)-2-(3-methylpyrrolidin-1-yl)pyrimidine?
The InChIKey is MSKRNCLNJBQRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O/c1-15(2)26-20-8-7-17(13-18(20)22(4,5)6)19-9-11-23-21(24-19)25-12-10-16(3)14-25/h7-9,11,13,15-16H,10,12,14H2,1-6H3.
What are the key properties of 4-(3-tert-butyl-4-propan-2-yloxyphenyl)-2-(3-methylpyrrolidin-1-yl)pyrimidine?
4-(3-tert-butyl-4-propan-2-yloxyphenyl)-2-(3-methylpyrrolidin-1-yl)pyrimidine has a molecular weight of 353.51 g/mol, XLogP of 5.07, 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-(3-methylpyrrolidin-1-yl)pyrimidine is sourced from PubChem (CID 67632902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).