2-tert-butyl-6-(3-chloro-4-methylphenyl)-N-methylpyrimidin-4-amine

C16H20ClN3 — CID 115504214

IUPAC2-tert-butyl-6-(3-chloro-4-methylphenyl)-N-methylpyrimidin-4-amine
SMILESCNc1cc(-c2ccc(C)c(Cl)c2)nc(C(C)(C)C)n1
InChIInChI=1S/C16H20ClN3/c1-10-6-7-11(8-12(10)17)13-9-14(18-5)20-15(19-13)16(2,3)4/h6-9H,1-5H3,(H,18,19,20)
InChIKeyUPOKDUAEKWRBKA-UHFFFAOYSA-N
MW289.81 g/mol
LogP4.44
Rot. Bonds2

About 2-tert-butyl-6-(3-chloro-4-methylphenyl)-N-methylpyrimidin-4-amine

2-tert-butyl-6-(3-chloro-4-methylphenyl)-N-methylpyrimidin-4-amine (PubChem CID 115504214) has the molecular formula C16H20ClN3 and a molecular weight of 289.81 g/mol. Its IUPAC name is 2-tert-butyl-6-(3-chloro-4-methylphenyl)-N-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-tert-butyl-6-(3-chloro-4-methylphenyl)-N-methylpyrimidin-4-amine
PubChem CID115504214
Molecular FormulaC16H20ClN3
Molecular Weight289.81 g/mol
Exact Mass289.13
IUPAC Name2-tert-butyl-6-(3-chloro-4-methylphenyl)-N-methylpyrimidin-4-amine
SMILESCNc1cc(-c2ccc(C)c(Cl)c2)nc(C(C)(C)C)n1
InChIInChI=1S/C16H20ClN3/c1-10-6-7-11(8-12(10)17)13-9-14(18-5)20-15(19-13)16(2,3)4/h6-9H,1-5H3,(H,18,19,20)
InChIKeyUPOKDUAEKWRBKA-UHFFFAOYSA-N
XLogP4.44
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.81
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(3-chloro-4-methylphenyl)-N-methylpyrimidin-4-amine?
The IUPAC name of 2-tert-butyl-6-(3-chloro-4-methylphenyl)-N-methylpyrimidin-4-amine (CID 115504214) is 2-tert-butyl-6-(3-chloro-4-methylphenyl)-N-methylpyrimidin-4-amine.
What is the SMILES notation for 2-tert-butyl-6-(3-chloro-4-methylphenyl)-N-methylpyrimidin-4-amine?
The canonical SMILES for 2-tert-butyl-6-(3-chloro-4-methylphenyl)-N-methylpyrimidin-4-amine is CNc1cc(-c2ccc(C)c(Cl)c2)nc(C(C)(C)C)n1.
What is the InChIKey of 2-tert-butyl-6-(3-chloro-4-methylphenyl)-N-methylpyrimidin-4-amine?
The InChIKey is UPOKDUAEKWRBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3/c1-10-6-7-11(8-12(10)17)13-9-14(18-5)20-15(19-13)16(2,3)4/h6-9H,1-5H3,(H,18,19,20).
What are the key properties of 2-tert-butyl-6-(3-chloro-4-methylphenyl)-N-methylpyrimidin-4-amine?
2-tert-butyl-6-(3-chloro-4-methylphenyl)-N-methylpyrimidin-4-amine has a molecular weight of 289.81 g/mol, XLogP of 4.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-(3-chloro-4-methylphenyl)-N-methylpyrimidin-4-amine is sourced from PubChem (CID 115504214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).