2-tert-butyl-6-chloro-N-(3-ethylpentan-3-yl)-5-methylpyrimidin-4-amine

C16H28ClN3 — CID 80978304

IUPAC2-tert-butyl-6-chloro-N-(3-ethylpentan-3-yl)-5-methylpyrimidin-4-amine
SMILESCCC(CC)(CC)Nc1nc(C(C)(C)C)nc(Cl)c1C
InChIInChI=1S/C16H28ClN3/c1-8-16(9-2,10-3)20-13-11(4)12(17)18-14(19-13)15(5,6)7/h8-10H2,1-7H3,(H,18,19,20)
InChIKeyJBGFIEDPUMRBNG-UHFFFAOYSA-N
MW297.87 g/mol
LogP5.12
Rot. Bonds5

About 2-tert-butyl-6-chloro-N-(3-ethylpentan-3-yl)-5-methylpyrimidin-4-amine

2-tert-butyl-6-chloro-N-(3-ethylpentan-3-yl)-5-methylpyrimidin-4-amine (PubChem CID 80978304) has the molecular formula C16H28ClN3 and a molecular weight of 297.87 g/mol. Its IUPAC name is 2-tert-butyl-6-chloro-N-(3-ethylpentan-3-yl)-5-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-tert-butyl-6-chloro-N-(3-ethylpentan-3-yl)-5-methylpyrimidin-4-amine
PubChem CID80978304
Molecular FormulaC16H28ClN3
Molecular Weight297.87 g/mol
Exact Mass297.20
IUPAC Name2-tert-butyl-6-chloro-N-(3-ethylpentan-3-yl)-5-methylpyrimidin-4-amine
SMILESCCC(CC)(CC)Nc1nc(C(C)(C)C)nc(Cl)c1C
InChIInChI=1S/C16H28ClN3/c1-8-16(9-2,10-3)20-13-11(4)12(17)18-14(19-13)15(5,6)7/h8-10H2,1-7H3,(H,18,19,20)
InChIKeyJBGFIEDPUMRBNG-UHFFFAOYSA-N
XLogP5.12
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.87
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-tert-butyl-N-(3-ethylpentan-3-yl)-6-hydrazinyl-5-methylpyrimidin-4-amine
CID 81007026
2-tert-butyl-6-chloro-N-(2,2-dimethylbutyl)-5-methylpyrimidin-4-amine
CID 103463623
2-tert-butyl-6-chloro-N-(1-cyclopentylethyl)-5-methylpyrimidin-4-amine
CID 80978132
2-tert-butyl-6-chloro-5-methyl-N-pent-4-en-2-ylpyrimidin-4-amine
CID 114156798
2-tert-butyl-6-chloro-5-methyl-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]pyrimidin-4-amine
CID 80970078
N-but-3-enyl-2-tert-butyl-6-chloro-5-methylpyrimidin-4-amine
CID 106196201
2-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]acetamide
CID 80970188
6-chloro-N-(3-ethylpentan-3-yl)-5-methylpyrimidin-4-amine
CID 65042609
2-tert-butyl-6-chloro-5-methyl-N-(2-methylsulfinylethyl)pyrimidin-4-amine
CID 113480418
3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]butan-1-ol
CID 83186603
3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]propanamide
CID 80971178
2-tert-butyl-6-chloro-N-(4-chlorophenyl)-5-methylpyrimidin-4-amine
CID 80974542

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-chloro-N-(3-ethylpentan-3-yl)-5-methylpyrimidin-4-amine?
The IUPAC name of 2-tert-butyl-6-chloro-N-(3-ethylpentan-3-yl)-5-methylpyrimidin-4-amine (CID 80978304) is 2-tert-butyl-6-chloro-N-(3-ethylpentan-3-yl)-5-methylpyrimidin-4-amine.
What is the SMILES notation for 2-tert-butyl-6-chloro-N-(3-ethylpentan-3-yl)-5-methylpyrimidin-4-amine?
The canonical SMILES for 2-tert-butyl-6-chloro-N-(3-ethylpentan-3-yl)-5-methylpyrimidin-4-amine is CCC(CC)(CC)Nc1nc(C(C)(C)C)nc(Cl)c1C.
What is the InChIKey of 2-tert-butyl-6-chloro-N-(3-ethylpentan-3-yl)-5-methylpyrimidin-4-amine?
The InChIKey is JBGFIEDPUMRBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28ClN3/c1-8-16(9-2,10-3)20-13-11(4)12(17)18-14(19-13)15(5,6)7/h8-10H2,1-7H3,(H,18,19,20).
What are the key properties of 2-tert-butyl-6-chloro-N-(3-ethylpentan-3-yl)-5-methylpyrimidin-4-amine?
2-tert-butyl-6-chloro-N-(3-ethylpentan-3-yl)-5-methylpyrimidin-4-amine has a molecular weight of 297.87 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-chloro-N-(3-ethylpentan-3-yl)-5-methylpyrimidin-4-amine is sourced from PubChem (CID 80978304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).