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

C15H24ClN3O — CID 66332609

IUPACN-[1-(chloromethyl)-4-methylcyclohexyl]-6-propoxypyrimidin-4-amine
SMILESCCCOc1cc(NC2(CCl)CCC(C)CC2)ncn1
InChIInChI=1S/C15H24ClN3O/c1-3-8-20-14-9-13(17-11-18-14)19-15(10-16)6-4-12(2)5-7-15/h9,11-12H,3-8,10H2,1-2H3,(H,17,18,19)
InChIKeyCQYQODFYQIOIKG-UHFFFAOYSA-N
MW297.83 g/mol
LogP3.87
Rot. Bonds6

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

N-[1-(chloromethyl)-4-methylcyclohexyl]-6-propoxypyrimidin-4-amine (PubChem CID 66332609) has the molecular formula C15H24ClN3O and a molecular weight of 297.83 g/mol. Its IUPAC name is N-[1-(chloromethyl)-4-methylcyclohexyl]-6-propoxypyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-(chloromethyl)-4-methylcyclohexyl]-6-propoxypyrimidin-4-amine
PubChem CID66332609
Molecular FormulaC15H24ClN3O
Molecular Weight297.83 g/mol
Exact Mass297.16
IUPAC NameN-[1-(chloromethyl)-4-methylcyclohexyl]-6-propoxypyrimidin-4-amine
SMILESCCCOc1cc(NC2(CCl)CCC(C)CC2)ncn1
InChIInChI=1S/C15H24ClN3O/c1-3-8-20-14-9-13(17-11-18-14)19-15(10-16)6-4-12(2)5-7-15/h9,11-12H,3-8,10H2,1-2H3,(H,17,18,19)
InChIKeyCQYQODFYQIOIKG-UHFFFAOYSA-N
XLogP3.87
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.83
LogP ≤ 53.87
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-propoxypyrimidin-4-amine?
The IUPAC name of N-[1-(chloromethyl)-4-methylcyclohexyl]-6-propoxypyrimidin-4-amine (CID 66332609) is N-[1-(chloromethyl)-4-methylcyclohexyl]-6-propoxypyrimidin-4-amine.
What is the SMILES notation for N-[1-(chloromethyl)-4-methylcyclohexyl]-6-propoxypyrimidin-4-amine?
The canonical SMILES for N-[1-(chloromethyl)-4-methylcyclohexyl]-6-propoxypyrimidin-4-amine is CCCOc1cc(NC2(CCl)CCC(C)CC2)ncn1.
What is the InChIKey of N-[1-(chloromethyl)-4-methylcyclohexyl]-6-propoxypyrimidin-4-amine?
The InChIKey is CQYQODFYQIOIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClN3O/c1-3-8-20-14-9-13(17-11-18-14)19-15(10-16)6-4-12(2)5-7-15/h9,11-12H,3-8,10H2,1-2H3,(H,17,18,19).
What are the key properties of N-[1-(chloromethyl)-4-methylcyclohexyl]-6-propoxypyrimidin-4-amine?
N-[1-(chloromethyl)-4-methylcyclohexyl]-6-propoxypyrimidin-4-amine has a molecular weight of 297.83 g/mol, XLogP of 3.87, 6 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-propoxypyrimidin-4-amine is sourced from PubChem (CID 66332609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).