N-[1-(chloromethyl)-4-methylcyclohexyl]-6-methoxypyrimidin-4-amine

C13H20ClN3O — CID 66317643

IUPACN-[1-(chloromethyl)-4-methylcyclohexyl]-6-methoxypyrimidin-4-amine
SMILESCOc1cc(NC2(CCl)CCC(C)CC2)ncn1
InChIInChI=1S/C13H20ClN3O/c1-10-3-5-13(8-14,6-4-10)17-11-7-12(18-2)16-9-15-11/h7,9-10H,3-6,8H2,1-2H3,(H,15,16,17)
InChIKeyRHGPOLDYGYKKGJ-UHFFFAOYSA-N
MW269.78 g/mol
LogP3.08
Rot. Bonds4

About N-[1-(chloromethyl)-4-methylcyclohexyl]-6-methoxypyrimidin-4-amine

N-[1-(chloromethyl)-4-methylcyclohexyl]-6-methoxypyrimidin-4-amine (PubChem CID 66317643) has the molecular formula C13H20ClN3O and a molecular weight of 269.78 g/mol. Its IUPAC name is N-[1-(chloromethyl)-4-methylcyclohexyl]-6-methoxypyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-(chloromethyl)-4-methylcyclohexyl]-6-methoxypyrimidin-4-amine
PubChem CID66317643
Molecular FormulaC13H20ClN3O
Molecular Weight269.78 g/mol
Exact Mass269.13
IUPAC NameN-[1-(chloromethyl)-4-methylcyclohexyl]-6-methoxypyrimidin-4-amine
SMILESCOc1cc(NC2(CCl)CCC(C)CC2)ncn1
InChIInChI=1S/C13H20ClN3O/c1-10-3-5-13(8-14,6-4-10)17-11-7-12(18-2)16-9-15-11/h7,9-10H,3-6,8H2,1-2H3,(H,15,16,17)
InChIKeyRHGPOLDYGYKKGJ-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]-6-methoxypyrimidin-4-amine?
The IUPAC name of N-[1-(chloromethyl)-4-methylcyclohexyl]-6-methoxypyrimidin-4-amine (CID 66317643) is N-[1-(chloromethyl)-4-methylcyclohexyl]-6-methoxypyrimidin-4-amine.
What is the SMILES notation for N-[1-(chloromethyl)-4-methylcyclohexyl]-6-methoxypyrimidin-4-amine?
The canonical SMILES for N-[1-(chloromethyl)-4-methylcyclohexyl]-6-methoxypyrimidin-4-amine is COc1cc(NC2(CCl)CCC(C)CC2)ncn1.
What is the InChIKey of N-[1-(chloromethyl)-4-methylcyclohexyl]-6-methoxypyrimidin-4-amine?
The InChIKey is RHGPOLDYGYKKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O/c1-10-3-5-13(8-14,6-4-10)17-11-7-12(18-2)16-9-15-11/h7,9-10H,3-6,8H2,1-2H3,(H,15,16,17).
What are the key properties of N-[1-(chloromethyl)-4-methylcyclohexyl]-6-methoxypyrimidin-4-amine?
N-[1-(chloromethyl)-4-methylcyclohexyl]-6-methoxypyrimidin-4-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]-6-methoxypyrimidin-4-amine is sourced from PubChem (CID 66317643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).