4-[(3-tert-butylphenyl)methyl]-2-chloro-5-methylpyrimidine

C16H19ClN2 — CID 152896608

IUPAC4-[(3-tert-butylphenyl)methyl]-2-chloro-5-methylpyrimidine
SMILESCc1cnc(Cl)nc1Cc1cccc(C(C)(C)C)c1
InChIInChI=1S/C16H19ClN2/c1-11-10-18-15(17)19-14(11)9-12-6-5-7-13(8-12)16(2,3)4/h5-8,10H,9H2,1-4H3
InChIKeyUEMWLMURUQHRRQ-UHFFFAOYSA-N
MW274.80 g/mol
LogP4.33
Rot. Bonds2

About 4-[(3-tert-butylphenyl)methyl]-2-chloro-5-methylpyrimidine

4-[(3-tert-butylphenyl)methyl]-2-chloro-5-methylpyrimidine (PubChem CID 152896608) has the molecular formula C16H19ClN2 and a molecular weight of 274.80 g/mol. Its IUPAC name is 4-[(3-tert-butylphenyl)methyl]-2-chloro-5-methylpyrimidine.

Molecular Properties

Compound Name4-[(3-tert-butylphenyl)methyl]-2-chloro-5-methylpyrimidine
PubChem CID152896608
Molecular FormulaC16H19ClN2
Molecular Weight274.80 g/mol
Exact Mass274.12
IUPAC Name4-[(3-tert-butylphenyl)methyl]-2-chloro-5-methylpyrimidine
SMILESCc1cnc(Cl)nc1Cc1cccc(C(C)(C)C)c1
InChIInChI=1S/C16H19ClN2/c1-11-10-18-15(17)19-14(11)9-12-6-5-7-13(8-12)16(2,3)4/h5-8,10H,9H2,1-4H3
InChIKeyUEMWLMURUQHRRQ-UHFFFAOYSA-N
XLogP4.33
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.80
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-tert-butylphenyl)methyl]-2-chloro-5-methylpyrimidine?
The IUPAC name of 4-[(3-tert-butylphenyl)methyl]-2-chloro-5-methylpyrimidine (CID 152896608) is 4-[(3-tert-butylphenyl)methyl]-2-chloro-5-methylpyrimidine.
What is the SMILES notation for 4-[(3-tert-butylphenyl)methyl]-2-chloro-5-methylpyrimidine?
The canonical SMILES for 4-[(3-tert-butylphenyl)methyl]-2-chloro-5-methylpyrimidine is Cc1cnc(Cl)nc1Cc1cccc(C(C)(C)C)c1.
What is the InChIKey of 4-[(3-tert-butylphenyl)methyl]-2-chloro-5-methylpyrimidine?
The InChIKey is UEMWLMURUQHRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2/c1-11-10-18-15(17)19-14(11)9-12-6-5-7-13(8-12)16(2,3)4/h5-8,10H,9H2,1-4H3.
What are the key properties of 4-[(3-tert-butylphenyl)methyl]-2-chloro-5-methylpyrimidine?
4-[(3-tert-butylphenyl)methyl]-2-chloro-5-methylpyrimidine has a molecular weight of 274.80 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-tert-butylphenyl)methyl]-2-chloro-5-methylpyrimidine is sourced from PubChem (CID 152896608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).