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

C16H20ClN3 — CID 62087802

IUPAC4-(chloromethyl)-N-ethyl-N-phenyl-2-propan-2-ylpyrimidin-5-amine
SMILESCCN(c1ccccc1)c1cnc(C(C)C)nc1CCl
InChIInChI=1S/C16H20ClN3/c1-4-20(13-8-6-5-7-9-13)15-11-18-16(12(2)3)19-14(15)10-17/h5-9,11-12H,4,10H2,1-3H3
InChIKeyIIGXEWINWCDLQL-UHFFFAOYSA-N
MW289.81 g/mol
LogP4.50
Rot. Bonds5

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

4-(chloromethyl)-N-ethyl-N-phenyl-2-propan-2-ylpyrimidin-5-amine (PubChem CID 62087802) has the molecular formula C16H20ClN3 and a molecular weight of 289.81 g/mol. Its IUPAC name is 4-(chloromethyl)-N-ethyl-N-phenyl-2-propan-2-ylpyrimidin-5-amine.

Molecular Properties

Compound Name4-(chloromethyl)-N-ethyl-N-phenyl-2-propan-2-ylpyrimidin-5-amine
PubChem CID62087802
Molecular FormulaC16H20ClN3
Molecular Weight289.81 g/mol
Exact Mass289.13
IUPAC Name4-(chloromethyl)-N-ethyl-N-phenyl-2-propan-2-ylpyrimidin-5-amine
SMILESCCN(c1ccccc1)c1cnc(C(C)C)nc1CCl
InChIInChI=1S/C16H20ClN3/c1-4-20(13-8-6-5-7-9-13)15-11-18-16(12(2)3)19-14(15)10-17/h5-9,11-12H,4,10H2,1-3H3
InChIKeyIIGXEWINWCDLQL-UHFFFAOYSA-N
XLogP4.50
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.81
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)-N-ethyl-N-(2-methylphenyl)-2-propan-2-ylpyrimidin-5-amine
CID 63445678
4-(chloromethyl)-N-ethyl-N-(2-fluorophenyl)-2-propan-2-ylpyrimidin-5-amine
CID 63446305
4-(chloromethyl)-N-ethyl-N-methyl-2-propan-2-ylpyrimidin-5-amine
CID 62088695
N-butan-2-yl-4-(chloromethyl)-N-ethyl-2-propan-2-ylpyrimidin-5-amine
CID 55032896
4-(chloromethyl)-N-methyl-2-propan-2-yl-N-(pyridin-2-ylmethyl)pyrimidin-5-amine
CID 62087271
4-(chloromethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)-2-propan-2-ylpyrimidin-5-amine
CID 112663645
4-(chloromethyl)-N-cyclohexyl-N-methyl-2-propan-2-ylpyrimidin-5-amine
CID 62087436
4-(chloromethyl)-N-methyl-N-pentyl-2-propan-2-ylpyrimidin-5-amine
CID 62086546
5-chloro-6-(chloromethyl)-N-ethyl-N-phenylpyridin-2-amine
CID 63445506
4-(chloromethyl)-N-methyl-N-(oxan-4-yl)-2-propan-2-ylpyrimidin-5-amine
CID 55032990
4-(chloromethyl)-N,2-di(propan-2-yl)-N-(thiophen-2-ylmethyl)pyrimidin-5-amine
CID 62087440
4-(chloromethyl)-5-(2-ethoxyphenoxy)-2-propan-2-ylpyrimidine
CID 62088524

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-N-ethyl-N-phenyl-2-propan-2-ylpyrimidin-5-amine?
The IUPAC name of 4-(chloromethyl)-N-ethyl-N-phenyl-2-propan-2-ylpyrimidin-5-amine (CID 62087802) is 4-(chloromethyl)-N-ethyl-N-phenyl-2-propan-2-ylpyrimidin-5-amine.
What is the SMILES notation for 4-(chloromethyl)-N-ethyl-N-phenyl-2-propan-2-ylpyrimidin-5-amine?
The canonical SMILES for 4-(chloromethyl)-N-ethyl-N-phenyl-2-propan-2-ylpyrimidin-5-amine is CCN(c1ccccc1)c1cnc(C(C)C)nc1CCl.
What is the InChIKey of 4-(chloromethyl)-N-ethyl-N-phenyl-2-propan-2-ylpyrimidin-5-amine?
The InChIKey is IIGXEWINWCDLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3/c1-4-20(13-8-6-5-7-9-13)15-11-18-16(12(2)3)19-14(15)10-17/h5-9,11-12H,4,10H2,1-3H3.
What are the key properties of 4-(chloromethyl)-N-ethyl-N-phenyl-2-propan-2-ylpyrimidin-5-amine?
4-(chloromethyl)-N-ethyl-N-phenyl-2-propan-2-ylpyrimidin-5-amine has a molecular weight of 289.81 g/mol, XLogP of 4.50, 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-phenyl-2-propan-2-ylpyrimidin-5-amine is sourced from PubChem (CID 62087802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).