4-(chloromethyl)-N-methyl-N-(2-methylcyclohexyl)-2-propan-2-ylpyrimidin-5-amine

C16H26ClN3 — CID 63446591

IUPAC4-(chloromethyl)-N-methyl-N-(2-methylcyclohexyl)-2-propan-2-ylpyrimidin-5-amine
SMILESCC(C)c1ncc(N(C)C2CCCCC2C)c(CCl)n1
InChIInChI=1S/C16H26ClN3/c1-11(2)16-18-10-15(13(9-17)19-16)20(4)14-8-6-5-7-12(14)3/h10-12,14H,5-9H2,1-4H3
InChIKeyPMMZMQFNUSGXJX-UHFFFAOYSA-N
MW295.86 g/mol
LogP4.35
Rot. Bonds4

About 4-(chloromethyl)-N-methyl-N-(2-methylcyclohexyl)-2-propan-2-ylpyrimidin-5-amine

4-(chloromethyl)-N-methyl-N-(2-methylcyclohexyl)-2-propan-2-ylpyrimidin-5-amine (PubChem CID 63446591) has the molecular formula C16H26ClN3 and a molecular weight of 295.86 g/mol. Its IUPAC name is 4-(chloromethyl)-N-methyl-N-(2-methylcyclohexyl)-2-propan-2-ylpyrimidin-5-amine.

Molecular Properties

Compound Name4-(chloromethyl)-N-methyl-N-(2-methylcyclohexyl)-2-propan-2-ylpyrimidin-5-amine
PubChem CID63446591
Molecular FormulaC16H26ClN3
Molecular Weight295.86 g/mol
Exact Mass295.18
IUPAC Name4-(chloromethyl)-N-methyl-N-(2-methylcyclohexyl)-2-propan-2-ylpyrimidin-5-amine
SMILESCC(C)c1ncc(N(C)C2CCCCC2C)c(CCl)n1
InChIInChI=1S/C16H26ClN3/c1-11(2)16-18-10-15(13(9-17)19-16)20(4)14-8-6-5-7-12(14)3/h10-12,14H,5-9H2,1-4H3
InChIKeyPMMZMQFNUSGXJX-UHFFFAOYSA-N
XLogP4.35
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.86
LogP ≤ 54.35
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-methyl-N-(2-methylcyclohexyl)-2-propan-2-ylpyrimidin-5-amine?
The IUPAC name of 4-(chloromethyl)-N-methyl-N-(2-methylcyclohexyl)-2-propan-2-ylpyrimidin-5-amine (CID 63446591) is 4-(chloromethyl)-N-methyl-N-(2-methylcyclohexyl)-2-propan-2-ylpyrimidin-5-amine.
What is the SMILES notation for 4-(chloromethyl)-N-methyl-N-(2-methylcyclohexyl)-2-propan-2-ylpyrimidin-5-amine?
The canonical SMILES for 4-(chloromethyl)-N-methyl-N-(2-methylcyclohexyl)-2-propan-2-ylpyrimidin-5-amine is CC(C)c1ncc(N(C)C2CCCCC2C)c(CCl)n1.
What is the InChIKey of 4-(chloromethyl)-N-methyl-N-(2-methylcyclohexyl)-2-propan-2-ylpyrimidin-5-amine?
The InChIKey is PMMZMQFNUSGXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClN3/c1-11(2)16-18-10-15(13(9-17)19-16)20(4)14-8-6-5-7-12(14)3/h10-12,14H,5-9H2,1-4H3.
What are the key properties of 4-(chloromethyl)-N-methyl-N-(2-methylcyclohexyl)-2-propan-2-ylpyrimidin-5-amine?
4-(chloromethyl)-N-methyl-N-(2-methylcyclohexyl)-2-propan-2-ylpyrimidin-5-amine has a molecular weight of 295.86 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N-methyl-N-(2-methylcyclohexyl)-2-propan-2-ylpyrimidin-5-amine is sourced from PubChem (CID 63446591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).