4-(chloromethyl)-N-ethyl-N-(2-methylphenyl)-2-propan-2-ylpyrimidin-5-amine

C17H22ClN3 — CID 63445678

IUPAC4-(chloromethyl)-N-ethyl-N-(2-methylphenyl)-2-propan-2-ylpyrimidin-5-amine
SMILESCCN(c1ccccc1C)c1cnc(C(C)C)nc1CCl
InChIInChI=1S/C17H22ClN3/c1-5-21(15-9-7-6-8-13(15)4)16-11-19-17(12(2)3)20-14(16)10-18/h6-9,11-12H,5,10H2,1-4H3
InChIKeyKDWKYOJSYZHKBQ-UHFFFAOYSA-N
MW303.84 g/mol
LogP4.81
Rot. Bonds5

About 4-(chloromethyl)-N-ethyl-N-(2-methylphenyl)-2-propan-2-ylpyrimidin-5-amine

4-(chloromethyl)-N-ethyl-N-(2-methylphenyl)-2-propan-2-ylpyrimidin-5-amine (PubChem CID 63445678) has the molecular formula C17H22ClN3 and a molecular weight of 303.84 g/mol. Its IUPAC name is 4-(chloromethyl)-N-ethyl-N-(2-methylphenyl)-2-propan-2-ylpyrimidin-5-amine.

Molecular Properties

Compound Name4-(chloromethyl)-N-ethyl-N-(2-methylphenyl)-2-propan-2-ylpyrimidin-5-amine
PubChem CID63445678
Molecular FormulaC17H22ClN3
Molecular Weight303.84 g/mol
Exact Mass303.15
IUPAC Name4-(chloromethyl)-N-ethyl-N-(2-methylphenyl)-2-propan-2-ylpyrimidin-5-amine
SMILESCCN(c1ccccc1C)c1cnc(C(C)C)nc1CCl
InChIInChI=1S/C17H22ClN3/c1-5-21(15-9-7-6-8-13(15)4)16-11-19-17(12(2)3)20-14(16)10-18/h6-9,11-12H,5,10H2,1-4H3
InChIKeyKDWKYOJSYZHKBQ-UHFFFAOYSA-N
XLogP4.81
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.84
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-N-ethyl-N-(2-methylphenyl)-2-propan-2-ylpyrimidin-5-amine?
The IUPAC name of 4-(chloromethyl)-N-ethyl-N-(2-methylphenyl)-2-propan-2-ylpyrimidin-5-amine (CID 63445678) is 4-(chloromethyl)-N-ethyl-N-(2-methylphenyl)-2-propan-2-ylpyrimidin-5-amine.
What is the SMILES notation for 4-(chloromethyl)-N-ethyl-N-(2-methylphenyl)-2-propan-2-ylpyrimidin-5-amine?
The canonical SMILES for 4-(chloromethyl)-N-ethyl-N-(2-methylphenyl)-2-propan-2-ylpyrimidin-5-amine is CCN(c1ccccc1C)c1cnc(C(C)C)nc1CCl.
What is the InChIKey of 4-(chloromethyl)-N-ethyl-N-(2-methylphenyl)-2-propan-2-ylpyrimidin-5-amine?
The InChIKey is KDWKYOJSYZHKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3/c1-5-21(15-9-7-6-8-13(15)4)16-11-19-17(12(2)3)20-14(16)10-18/h6-9,11-12H,5,10H2,1-4H3.
What are the key properties of 4-(chloromethyl)-N-ethyl-N-(2-methylphenyl)-2-propan-2-ylpyrimidin-5-amine?
4-(chloromethyl)-N-ethyl-N-(2-methylphenyl)-2-propan-2-ylpyrimidin-5-amine has a molecular weight of 303.84 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N-ethyl-N-(2-methylphenyl)-2-propan-2-ylpyrimidin-5-amine is sourced from PubChem (CID 63445678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).