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

C13H20ClN3O — CID 65028720

IUPACN-[1-(chloromethyl)-4-methylcyclohexyl]-4-methoxypyrimidin-2-amine
SMILESCOc1ccnc(NC2(CCl)CCC(C)CC2)n1
InChIInChI=1S/C13H20ClN3O/c1-10-3-6-13(9-14,7-4-10)17-12-15-8-5-11(16-12)18-2/h5,8,10H,3-4,6-7,9H2,1-2H3,(H,15,16,17)
InChIKeyXFSRRUXRADZGCV-UHFFFAOYSA-N
MW269.78 g/mol
LogP3.08
Rot. Bonds4

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

N-[1-(chloromethyl)-4-methylcyclohexyl]-4-methoxypyrimidin-2-amine (PubChem CID 65028720) has the molecular formula C13H20ClN3O and a molecular weight of 269.78 g/mol. Its IUPAC name is N-[1-(chloromethyl)-4-methylcyclohexyl]-4-methoxypyrimidin-2-amine.

Molecular Properties

Compound NameN-[1-(chloromethyl)-4-methylcyclohexyl]-4-methoxypyrimidin-2-amine
PubChem CID65028720
Molecular FormulaC13H20ClN3O
Molecular Weight269.78 g/mol
Exact Mass269.13
IUPAC NameN-[1-(chloromethyl)-4-methylcyclohexyl]-4-methoxypyrimidin-2-amine
SMILESCOc1ccnc(NC2(CCl)CCC(C)CC2)n1
InChIInChI=1S/C13H20ClN3O/c1-10-3-6-13(9-14,7-4-10)17-12-15-8-5-11(16-12)18-2/h5,8,10H,3-4,6-7,9H2,1-2H3,(H,15,16,17)
InChIKeyXFSRRUXRADZGCV-UHFFFAOYSA-N
XLogP3.08
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.78
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-[1-(chloromethyl)-4-methylcyclohexyl]-4-methoxypyrimidin-2-amine?
The IUPAC name of N-[1-(chloromethyl)-4-methylcyclohexyl]-4-methoxypyrimidin-2-amine (CID 65028720) is N-[1-(chloromethyl)-4-methylcyclohexyl]-4-methoxypyrimidin-2-amine.
What is the SMILES notation for N-[1-(chloromethyl)-4-methylcyclohexyl]-4-methoxypyrimidin-2-amine?
The canonical SMILES for N-[1-(chloromethyl)-4-methylcyclohexyl]-4-methoxypyrimidin-2-amine is COc1ccnc(NC2(CCl)CCC(C)CC2)n1.
What is the InChIKey of N-[1-(chloromethyl)-4-methylcyclohexyl]-4-methoxypyrimidin-2-amine?
The InChIKey is XFSRRUXRADZGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O/c1-10-3-6-13(9-14,7-4-10)17-12-15-8-5-11(16-12)18-2/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]-4-methoxypyrimidin-2-amine?
N-[1-(chloromethyl)-4-methylcyclohexyl]-4-methoxypyrimidin-2-amine has a molecular weight of 269.78 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(chloromethyl)-4-methylcyclohexyl]-4-methoxypyrimidin-2-amine is sourced from PubChem (CID 65028720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).