N-[1-(chloromethyl)-4-methylcyclohexyl]-2-methylpyrimidin-4-amine

C13H20ClN3 — CID 65028103

IUPACN-[1-(chloromethyl)-4-methylcyclohexyl]-2-methylpyrimidin-4-amine
SMILESCc1nccc(NC2(CCl)CCC(C)CC2)n1
InChIInChI=1S/C13H20ClN3/c1-10-3-6-13(9-14,7-4-10)17-12-5-8-15-11(2)16-12/h5,8,10H,3-4,6-7,9H2,1-2H3,(H,15,16,17)
InChIKeyMUEDXWXEWHYXNZ-UHFFFAOYSA-N
MW253.78 g/mol
LogP3.38
Rot. Bonds3

About N-[1-(chloromethyl)-4-methylcyclohexyl]-2-methylpyrimidin-4-amine

N-[1-(chloromethyl)-4-methylcyclohexyl]-2-methylpyrimidin-4-amine (PubChem CID 65028103) has the molecular formula C13H20ClN3 and a molecular weight of 253.78 g/mol. Its IUPAC name is N-[1-(chloromethyl)-4-methylcyclohexyl]-2-methylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-(chloromethyl)-4-methylcyclohexyl]-2-methylpyrimidin-4-amine
PubChem CID65028103
Molecular FormulaC13H20ClN3
Molecular Weight253.78 g/mol
Exact Mass253.13
IUPAC NameN-[1-(chloromethyl)-4-methylcyclohexyl]-2-methylpyrimidin-4-amine
SMILESCc1nccc(NC2(CCl)CCC(C)CC2)n1
InChIInChI=1S/C13H20ClN3/c1-10-3-6-13(9-14,7-4-10)17-12-5-8-15-11(2)16-12/h5,8,10H,3-4,6-7,9H2,1-2H3,(H,15,16,17)
InChIKeyMUEDXWXEWHYXNZ-UHFFFAOYSA-N
XLogP3.38
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.78
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(chloromethyl)-4-methylcyclohexyl]-6-(trifluoromethyl)pyridin-2-amine
CID 65028409
1-[[1-(chloromethyl)-4-methylcyclohexyl]amino]isoquinolin-7-ol
CID 106542756
[1-[(2-hydrazinylpyrimidin-4-yl)amino]-4-methylcyclohexyl]methanol
CID 80918902
N-[1-(chloromethyl)-4-methylcyclohexyl]-1-ethylimidazol-2-amine
CID 65028463
N-[1-(chloromethyl)-4-methylcyclohexyl]-4-methyl-1,3-thiazol-2-amine
CID 65028722
N-[1-(chloromethyl)-4-methylcyclohexyl]-6-propoxypyrazin-2-amine
CID 65027994
N-[1-(chloromethyl)-4-methylcyclohexyl]-3-methoxypyridin-2-amine
CID 113371331
[4-methyl-1-[(4-methyl-2-pyridinyl)amino]cyclohexyl]methanol
CID 62525331
N-[1-(chloromethyl)-4-methylcyclohexyl]-5-fluoro-6-methylpyrimidin-4-amine
CID 114045846
N-[1-(chloromethyl)-4-methylcyclohexyl]-6-propoxypyrimidin-4-amine
CID 66332609
N-[1-(chloromethyl)-3-methylcyclohexyl]pyrimidin-4-amine
CID 65028660
N-[[1-(chloromethyl)cyclohexyl]methyl]-2-methylpyrimidin-4-amine
CID 103969271

Frequently Asked Questions

What is the IUPAC name of N-[1-(chloromethyl)-4-methylcyclohexyl]-2-methylpyrimidin-4-amine?
The IUPAC name of N-[1-(chloromethyl)-4-methylcyclohexyl]-2-methylpyrimidin-4-amine (CID 65028103) is N-[1-(chloromethyl)-4-methylcyclohexyl]-2-methylpyrimidin-4-amine.
What is the SMILES notation for N-[1-(chloromethyl)-4-methylcyclohexyl]-2-methylpyrimidin-4-amine?
The canonical SMILES for N-[1-(chloromethyl)-4-methylcyclohexyl]-2-methylpyrimidin-4-amine is Cc1nccc(NC2(CCl)CCC(C)CC2)n1.
What is the InChIKey of N-[1-(chloromethyl)-4-methylcyclohexyl]-2-methylpyrimidin-4-amine?
The InChIKey is MUEDXWXEWHYXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3/c1-10-3-6-13(9-14,7-4-10)17-12-5-8-15-11(2)16-12/h5,8,10H,3-4,6-7,9H2,1-2H3,(H,15,16,17).
What are the key properties of N-[1-(chloromethyl)-4-methylcyclohexyl]-2-methylpyrimidin-4-amine?
N-[1-(chloromethyl)-4-methylcyclohexyl]-2-methylpyrimidin-4-amine has a molecular weight of 253.78 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(chloromethyl)-4-methylcyclohexyl]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 65028103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).