2-tert-butyl-6-chloro-5-methyl-N-pent-4-en-2-ylpyrimidin-4-amine

C14H22ClN3 — CID 114156798

IUPAC2-tert-butyl-6-chloro-5-methyl-N-pent-4-en-2-ylpyrimidin-4-amine
SMILESC=CCC(C)Nc1nc(C(C)(C)C)nc(Cl)c1C
InChIInChI=1S/C14H22ClN3/c1-7-8-9(2)16-12-10(3)11(15)17-13(18-12)14(4,5)6/h7,9H,1,8H2,2-6H3,(H,16,17,18)
InChIKeyLGSJUJVOYZHFQD-UHFFFAOYSA-N
MW267.80 g/mol
LogP4.11
Rot. Bonds4

About 2-tert-butyl-6-chloro-5-methyl-N-pent-4-en-2-ylpyrimidin-4-amine

2-tert-butyl-6-chloro-5-methyl-N-pent-4-en-2-ylpyrimidin-4-amine (PubChem CID 114156798) has the molecular formula C14H22ClN3 and a molecular weight of 267.80 g/mol. Its IUPAC name is 2-tert-butyl-6-chloro-5-methyl-N-pent-4-en-2-ylpyrimidin-4-amine.

Molecular Properties

Compound Name2-tert-butyl-6-chloro-5-methyl-N-pent-4-en-2-ylpyrimidin-4-amine
PubChem CID114156798
Molecular FormulaC14H22ClN3
Molecular Weight267.80 g/mol
Exact Mass267.15
IUPAC Name2-tert-butyl-6-chloro-5-methyl-N-pent-4-en-2-ylpyrimidin-4-amine
SMILESC=CCC(C)Nc1nc(C(C)(C)C)nc(Cl)c1C
InChIInChI=1S/C14H22ClN3/c1-7-8-9(2)16-12-10(3)11(15)17-13(18-12)14(4,5)6/h7,9H,1,8H2,2-6H3,(H,16,17,18)
InChIKeyLGSJUJVOYZHFQD-UHFFFAOYSA-N
XLogP4.11
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.80
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]butan-1-ol
CID 83186603
N-but-3-enyl-2-tert-butyl-6-chloro-5-methylpyrimidin-4-amine
CID 106196201
2-tert-butyl-6-chloro-N-(1-cyclopentylethyl)-5-methylpyrimidin-4-amine
CID 80978132
2-tert-butyl-6-chloro-N-(3-ethylpentan-3-yl)-5-methylpyrimidin-4-amine
CID 80978304
2-tert-butyl-6-chloro-N-(2,2-dimethylbutyl)-5-methylpyrimidin-4-amine
CID 103463623
2-tert-butyl-6-chloro-5-methyl-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]pyrimidin-4-amine
CID 80970078
2-tert-butyl-6-chloro-5-methyl-N-[1-(1H-pyrazol-4-yl)ethyl]pyrimidin-4-amine
CID 106214361
2-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]acetamide
CID 80970188
2-tert-butyl-6-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-5-methylpyrimidin-4-amine
CID 81042385
2-tert-butyl-6-chloro-5-methyl-N-(oxan-4-ylmethyl)pyrimidin-4-amine
CID 80972600
2-tert-butyl-4-N-(1-cyclopropylpropan-2-yl)-6-N-ethyl-5-methylpyrimidine-4,6-diamine
CID 80985371
2-tert-butyl-6-chloro-5-methyl-N-(2-methylsulfinylethyl)pyrimidin-4-amine
CID 113480418

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-chloro-5-methyl-N-pent-4-en-2-ylpyrimidin-4-amine?
The IUPAC name of 2-tert-butyl-6-chloro-5-methyl-N-pent-4-en-2-ylpyrimidin-4-amine (CID 114156798) is 2-tert-butyl-6-chloro-5-methyl-N-pent-4-en-2-ylpyrimidin-4-amine.
What is the SMILES notation for 2-tert-butyl-6-chloro-5-methyl-N-pent-4-en-2-ylpyrimidin-4-amine?
The canonical SMILES for 2-tert-butyl-6-chloro-5-methyl-N-pent-4-en-2-ylpyrimidin-4-amine is C=CCC(C)Nc1nc(C(C)(C)C)nc(Cl)c1C.
What is the InChIKey of 2-tert-butyl-6-chloro-5-methyl-N-pent-4-en-2-ylpyrimidin-4-amine?
The InChIKey is LGSJUJVOYZHFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3/c1-7-8-9(2)16-12-10(3)11(15)17-13(18-12)14(4,5)6/h7,9H,1,8H2,2-6H3,(H,16,17,18).
What are the key properties of 2-tert-butyl-6-chloro-5-methyl-N-pent-4-en-2-ylpyrimidin-4-amine?
2-tert-butyl-6-chloro-5-methyl-N-pent-4-en-2-ylpyrimidin-4-amine has a molecular weight of 267.80 g/mol, XLogP of 4.11, 4 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-5-methyl-N-pent-4-en-2-ylpyrimidin-4-amine is sourced from PubChem (CID 114156798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).