5-butyl-4-[(4-tert-butylphenyl)methoxy]pyrimidine;5-butyl-4-chloropyrimidine

C27H37ClN4O — CID 158082890

IUPAC5-butyl-4-[(4-tert-butylphenyl)methoxy]pyrimidine;5-butyl-4-chloropyrimidine
SMILESCCCCc1cncnc1Cl.CCCCc1cncnc1OCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H26N2O.C8H11ClN2/c1-5-6-7-16-12-20-14-21-18(16)22-13-15-8-10-17(11-9-15)19(2,3)4;1-2-3-4-7-5-10-6-11-8(7)9/h8-12,14H,5-7,13H2,1-4H3;5-6H,2-4H2,1H3
InChIKeyFNDZYCXCXRXHAN-UHFFFAOYSA-N
MW469.07 g/mol
LogP7.17
Rot. Bonds9

About 5-butyl-4-[(4-tert-butylphenyl)methoxy]pyrimidine;5-butyl-4-chloropyrimidine

5-butyl-4-[(4-tert-butylphenyl)methoxy]pyrimidine;5-butyl-4-chloropyrimidine (PubChem CID 158082890) has the molecular formula C27H37ClN4O and a molecular weight of 469.07 g/mol. Its IUPAC name is 5-butyl-4-[(4-tert-butylphenyl)methoxy]pyrimidine;5-butyl-4-chloropyrimidine.

Molecular Properties

Compound Name5-butyl-4-[(4-tert-butylphenyl)methoxy]pyrimidine;5-butyl-4-chloropyrimidine
PubChem CID158082890
Molecular FormulaC27H37ClN4O
Molecular Weight469.07 g/mol
Exact Mass468.27
IUPAC Name5-butyl-4-[(4-tert-butylphenyl)methoxy]pyrimidine;5-butyl-4-chloropyrimidine
SMILESCCCCc1cncnc1Cl.CCCCc1cncnc1OCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H26N2O.C8H11ClN2/c1-5-6-7-16-12-20-14-21-18(16)22-13-15-8-10-17(11-9-15)19(2,3)4;1-2-3-4-7-5-10-6-11-8(7)9/h8-12,14H,5-7,13H2,1-4H3;5-6H,2-4H2,1H3
InChIKeyFNDZYCXCXRXHAN-UHFFFAOYSA-N
XLogP7.17
TPSA60.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.07
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-butyl-4-[(4-tert-butylphenyl)methoxy]pyrimidine;5-butyl-4-chloropyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-butyl-4-[(4-tert-butylphenyl)methoxy]pyrimidine;5-butyl-4-chloropyrimidine?
The IUPAC name of 5-butyl-4-[(4-tert-butylphenyl)methoxy]pyrimidine;5-butyl-4-chloropyrimidine (CID 158082890) is 5-butyl-4-[(4-tert-butylphenyl)methoxy]pyrimidine;5-butyl-4-chloropyrimidine.
What is the SMILES notation for 5-butyl-4-[(4-tert-butylphenyl)methoxy]pyrimidine;5-butyl-4-chloropyrimidine?
The canonical SMILES for 5-butyl-4-[(4-tert-butylphenyl)methoxy]pyrimidine;5-butyl-4-chloropyrimidine is CCCCc1cncnc1Cl.CCCCc1cncnc1OCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 5-butyl-4-[(4-tert-butylphenyl)methoxy]pyrimidine;5-butyl-4-chloropyrimidine?
The InChIKey is FNDZYCXCXRXHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O.C8H11ClN2/c1-5-6-7-16-12-20-14-21-18(16)22-13-15-8-10-17(11-9-15)19(2,3)4;1-2-3-4-7-5-10-6-11-8(7)9/h8-12,14H,5-7,13H2,1-4H3;5-6H,2-4H2,1H3.
What are the key properties of 5-butyl-4-[(4-tert-butylphenyl)methoxy]pyrimidine;5-butyl-4-chloropyrimidine?
5-butyl-4-[(4-tert-butylphenyl)methoxy]pyrimidine;5-butyl-4-chloropyrimidine has a molecular weight of 469.07 g/mol, XLogP of 7.17, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-4-[(4-tert-butylphenyl)methoxy]pyrimidine;5-butyl-4-chloropyrimidine is sourced from PubChem (CID 158082890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).