2-tert-butyl-6-chloro-N-[2-(3-methylphenyl)ethyl]pyrimidin-4-amine

C17H22ClN3 — CID 80945638

IUPAC2-tert-butyl-6-chloro-N-[2-(3-methylphenyl)ethyl]pyrimidin-4-amine
SMILESCc1cccc(CCNc2cc(Cl)nc(C(C)(C)C)n2)c1
InChIInChI=1S/C17H22ClN3/c1-12-6-5-7-13(10-12)8-9-19-15-11-14(18)20-16(21-15)17(2,3)4/h5-7,10-11H,8-9H2,1-4H3,(H,19,20,21)
InChIKeyRDFXQLNKCJKLTM-UHFFFAOYSA-N
MW303.84 g/mol
LogP4.39
Rot. Bonds4

About 2-tert-butyl-6-chloro-N-[2-(3-methylphenyl)ethyl]pyrimidin-4-amine

2-tert-butyl-6-chloro-N-[2-(3-methylphenyl)ethyl]pyrimidin-4-amine (PubChem CID 80945638) has the molecular formula C17H22ClN3 and a molecular weight of 303.84 g/mol. Its IUPAC name is 2-tert-butyl-6-chloro-N-[2-(3-methylphenyl)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-tert-butyl-6-chloro-N-[2-(3-methylphenyl)ethyl]pyrimidin-4-amine
PubChem CID80945638
Molecular FormulaC17H22ClN3
Molecular Weight303.84 g/mol
Exact Mass303.15
IUPAC Name2-tert-butyl-6-chloro-N-[2-(3-methylphenyl)ethyl]pyrimidin-4-amine
SMILESCc1cccc(CCNc2cc(Cl)nc(C(C)(C)C)n2)c1
InChIInChI=1S/C17H22ClN3/c1-12-6-5-7-13(10-12)8-9-19-15-11-14(18)20-16(21-15)17(2,3)4/h5-7,10-11H,8-9H2,1-4H3,(H,19,20,21)
InChIKeyRDFXQLNKCJKLTM-UHFFFAOYSA-N
XLogP4.39
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.84
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-tert-butyl-4-N-[2-(3-methylphenyl)ethyl]pyrimidine-4,6-diamine
CID 80958392
6-N-[2-(3-methylphenyl)ethyl]pyridine-2,6-diamine
CID 80647053
6-methyl-4-N-[2-(3-methylphenyl)ethyl]pyrimidine-2,4-diamine
CID 78989212
6-ethoxy-2-methyl-N-[2-(3-methylphenyl)ethyl]pyrimidin-4-amine
CID 66325892
2-tert-butyl-6-chloro-N-(2-methoxyethyl)pyrimidin-4-amine
CID 80948792
6-chloro-2-N-[2-(3-methylphenyl)ethyl]pyridine-2,3-diamine
CID 115474071
4-[(2-tert-butyl-6-chloropyrimidin-4-yl)amino]butan-1-ol
CID 106842915
6-N-methyl-2-N-[2-(3-methylphenyl)ethyl]pyrazine-2,6-diamine
CID 80826170
6-chloro-2-[2-(3-methylphenyl)ethylamino]pyridine-3-carboxylic acid
CID 63537357
3-chloro-N-[2-(3-methylphenyl)ethyl]aniline
CID 68835949
4,6-dimethyl-N-[2-(3-methylphenyl)ethyl]pyrimidin-2-amine
CID 62313023
4-N-[2-(3-chlorophenyl)ethyl]-2-N-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112890184

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-chloro-N-[2-(3-methylphenyl)ethyl]pyrimidin-4-amine?
The IUPAC name of 2-tert-butyl-6-chloro-N-[2-(3-methylphenyl)ethyl]pyrimidin-4-amine (CID 80945638) is 2-tert-butyl-6-chloro-N-[2-(3-methylphenyl)ethyl]pyrimidin-4-amine.
What is the SMILES notation for 2-tert-butyl-6-chloro-N-[2-(3-methylphenyl)ethyl]pyrimidin-4-amine?
The canonical SMILES for 2-tert-butyl-6-chloro-N-[2-(3-methylphenyl)ethyl]pyrimidin-4-amine is Cc1cccc(CCNc2cc(Cl)nc(C(C)(C)C)n2)c1.
What is the InChIKey of 2-tert-butyl-6-chloro-N-[2-(3-methylphenyl)ethyl]pyrimidin-4-amine?
The InChIKey is RDFXQLNKCJKLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3/c1-12-6-5-7-13(10-12)8-9-19-15-11-14(18)20-16(21-15)17(2,3)4/h5-7,10-11H,8-9H2,1-4H3,(H,19,20,21).
What are the key properties of 2-tert-butyl-6-chloro-N-[2-(3-methylphenyl)ethyl]pyrimidin-4-amine?
2-tert-butyl-6-chloro-N-[2-(3-methylphenyl)ethyl]pyrimidin-4-amine has a molecular weight of 303.84 g/mol, XLogP of 4.39, 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-N-[2-(3-methylphenyl)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 80945638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).