2-tert-butyl-4-N-(5-chloro-2-fluorophenyl)-6-N-methylpyrimidine-4,6-diamine

C15H18ClFN4 — CID 80960482

IUPAC2-tert-butyl-4-N-(5-chloro-2-fluorophenyl)-6-N-methylpyrimidine-4,6-diamine
SMILESCNc1cc(Nc2cc(Cl)ccc2F)nc(C(C)(C)C)n1
InChIInChI=1S/C15H18ClFN4/c1-15(2,3)14-20-12(18-4)8-13(21-14)19-11-7-9(16)5-6-10(11)17/h5-8H,1-4H3,(H2,18,19,20,21)
InChIKeyHSECFOZOJFOIRK-UHFFFAOYSA-N
MW308.79 g/mol
LogP4.35
Rot. Bonds3

About 2-tert-butyl-4-N-(5-chloro-2-fluorophenyl)-6-N-methylpyrimidine-4,6-diamine

2-tert-butyl-4-N-(5-chloro-2-fluorophenyl)-6-N-methylpyrimidine-4,6-diamine (PubChem CID 80960482) has the molecular formula C15H18ClFN4 and a molecular weight of 308.79 g/mol. Its IUPAC name is 2-tert-butyl-4-N-(5-chloro-2-fluorophenyl)-6-N-methylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-tert-butyl-4-N-(5-chloro-2-fluorophenyl)-6-N-methylpyrimidine-4,6-diamine
PubChem CID80960482
Molecular FormulaC15H18ClFN4
Molecular Weight308.79 g/mol
Exact Mass308.12
IUPAC Name2-tert-butyl-4-N-(5-chloro-2-fluorophenyl)-6-N-methylpyrimidine-4,6-diamine
SMILESCNc1cc(Nc2cc(Cl)ccc2F)nc(C(C)(C)C)n1
InChIInChI=1S/C15H18ClFN4/c1-15(2,3)14-20-12(18-4)8-13(21-14)19-11-7-9(16)5-6-10(11)17/h5-8H,1-4H3,(H2,18,19,20,21)
InChIKeyHSECFOZOJFOIRK-UHFFFAOYSA-N
XLogP4.35
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-N-(5-chloro-2-fluorophenyl)-2-ethyl-6-N-methylpyrimidine-4,6-diamine
CID 80933034
2-tert-butyl-4-N-(3,4-difluorophenyl)-6-N-methylpyrimidine-4,6-diamine
CID 80956391
4-N-(5-chloro-2-methylphenyl)-6-N-methyl-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106769943
2-tert-butyl-4-N-(5-fluoro-2-methylphenyl)-6-N-methylpyrimidine-4,6-diamine
CID 80955594
6-chloro-N-(5-chloro-2-fluorophenyl)-2-(trifluoromethyl)pyrimidin-4-amine
CID 106767179
2-tert-butyl-4-N-(5-chloro-2-methylphenyl)pyrimidine-4,6-diamine
CID 80956055
4-N-(5-chloro-2-fluorophenyl)-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106770731
2-tert-butyl-4-N-(3-fluorophenyl)-6-N-methylpyrimidine-4,6-diamine
CID 80955468
4-N-(5-chloro-2-methylphenyl)-6-N-methylpyrimidine-2,4,6-triamine
CID 80755709
4-N-(5-chloro-2-fluorophenyl)-6-N,2-diethylpyrimidine-4,6-diamine
CID 80934267
2-tert-butyl-4-N-(2-methoxyphenyl)-6-N-methylpyrimidine-4,6-diamine
CID 80956487
2-tert-butyl-6-(3-chloro-4-fluorophenoxy)-N-methylpyrimidin-4-amine
CID 80965877

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-N-(5-chloro-2-fluorophenyl)-6-N-methylpyrimidine-4,6-diamine?
The IUPAC name of 2-tert-butyl-4-N-(5-chloro-2-fluorophenyl)-6-N-methylpyrimidine-4,6-diamine (CID 80960482) is 2-tert-butyl-4-N-(5-chloro-2-fluorophenyl)-6-N-methylpyrimidine-4,6-diamine.
What is the SMILES notation for 2-tert-butyl-4-N-(5-chloro-2-fluorophenyl)-6-N-methylpyrimidine-4,6-diamine?
The canonical SMILES for 2-tert-butyl-4-N-(5-chloro-2-fluorophenyl)-6-N-methylpyrimidine-4,6-diamine is CNc1cc(Nc2cc(Cl)ccc2F)nc(C(C)(C)C)n1.
What is the InChIKey of 2-tert-butyl-4-N-(5-chloro-2-fluorophenyl)-6-N-methylpyrimidine-4,6-diamine?
The InChIKey is HSECFOZOJFOIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN4/c1-15(2,3)14-20-12(18-4)8-13(21-14)19-11-7-9(16)5-6-10(11)17/h5-8H,1-4H3,(H2,18,19,20,21).
What are the key properties of 2-tert-butyl-4-N-(5-chloro-2-fluorophenyl)-6-N-methylpyrimidine-4,6-diamine?
2-tert-butyl-4-N-(5-chloro-2-fluorophenyl)-6-N-methylpyrimidine-4,6-diamine has a molecular weight of 308.79 g/mol, XLogP of 4.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-N-(5-chloro-2-fluorophenyl)-6-N-methylpyrimidine-4,6-diamine is sourced from PubChem (CID 80960482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).