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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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).