N-[1-(chloromethyl)-3-methylcyclohexyl]-6-ethoxypyrimidin-4-amine

C14H22ClN3O — CID 66333581

IUPACN-[1-(chloromethyl)-3-methylcyclohexyl]-6-ethoxypyrimidin-4-amine
SMILESCCOc1cc(NC2(CCl)CCCC(C)C2)ncn1
InChIInChI=1S/C14H22ClN3O/c1-3-19-13-7-12(16-10-17-13)18-14(9-15)6-4-5-11(2)8-14/h7,10-11H,3-6,8-9H2,1-2H3,(H,16,17,18)
InChIKeyNBVWSOIBVUFKRK-UHFFFAOYSA-N
MW283.80 g/mol
LogP3.47
Rot. Bonds5

About N-[1-(chloromethyl)-3-methylcyclohexyl]-6-ethoxypyrimidin-4-amine

N-[1-(chloromethyl)-3-methylcyclohexyl]-6-ethoxypyrimidin-4-amine (PubChem CID 66333581) has the molecular formula C14H22ClN3O and a molecular weight of 283.80 g/mol. Its IUPAC name is N-[1-(chloromethyl)-3-methylcyclohexyl]-6-ethoxypyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-(chloromethyl)-3-methylcyclohexyl]-6-ethoxypyrimidin-4-amine
PubChem CID66333581
Molecular FormulaC14H22ClN3O
Molecular Weight283.80 g/mol
Exact Mass283.15
IUPAC NameN-[1-(chloromethyl)-3-methylcyclohexyl]-6-ethoxypyrimidin-4-amine
SMILESCCOc1cc(NC2(CCl)CCCC(C)C2)ncn1
InChIInChI=1S/C14H22ClN3O/c1-3-19-13-7-12(16-10-17-13)18-14(9-15)6-4-5-11(2)8-14/h7,10-11H,3-6,8-9H2,1-2H3,(H,16,17,18)
InChIKeyNBVWSOIBVUFKRK-UHFFFAOYSA-N
XLogP3.47
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.80
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(chloromethyl)-3-methylcyclohexyl]-6-methoxypyrimidin-4-amine
CID 66317642
N-[1-(chloromethyl)cyclopentyl]-6-ethoxypyrimidin-4-amine
CID 66332973
N-[1-(chloromethyl)cyclohexyl]-6-ethoxypyrimidin-4-amine
CID 66333382
N-[1-(chloromethyl)-4-methylcyclohexyl]-6-propoxypyrimidin-4-amine
CID 66332609
N-[1-(chloromethyl)-3-methylcyclohexyl]pyrimidin-4-amine
CID 65028660
[1-[(6-chloropyrimidin-4-yl)amino]-3-methylcyclohexyl]methanol
CID 62553573
N-[1-(chloromethyl)-3-methylcyclohexyl]-5-fluoropyridin-2-amine
CID 65028300
3-methyl-1-[(6-propoxypyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
CID 66333387
N-[4-(chloromethyl)oxan-4-yl]-6-propoxypyrimidin-4-amine
CID 106300113
N-[[1-(chloromethyl)cyclopentyl]methyl]-6-ethoxypyrimidin-4-amine
CID 113294686
N-[1-(chloromethyl)cyclopentyl]-6-propylpyrimidin-4-amine
CID 65028976
N-[1-(chloromethyl)-3-methylcyclohexyl]-6-(trifluoromethyl)pyridin-2-amine
CID 65028454

Frequently Asked Questions

What is the IUPAC name of N-[1-(chloromethyl)-3-methylcyclohexyl]-6-ethoxypyrimidin-4-amine?
The IUPAC name of N-[1-(chloromethyl)-3-methylcyclohexyl]-6-ethoxypyrimidin-4-amine (CID 66333581) is N-[1-(chloromethyl)-3-methylcyclohexyl]-6-ethoxypyrimidin-4-amine.
What is the SMILES notation for N-[1-(chloromethyl)-3-methylcyclohexyl]-6-ethoxypyrimidin-4-amine?
The canonical SMILES for N-[1-(chloromethyl)-3-methylcyclohexyl]-6-ethoxypyrimidin-4-amine is CCOc1cc(NC2(CCl)CCCC(C)C2)ncn1.
What is the InChIKey of N-[1-(chloromethyl)-3-methylcyclohexyl]-6-ethoxypyrimidin-4-amine?
The InChIKey is NBVWSOIBVUFKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O/c1-3-19-13-7-12(16-10-17-13)18-14(9-15)6-4-5-11(2)8-14/h7,10-11H,3-6,8-9H2,1-2H3,(H,16,17,18).
What are the key properties of N-[1-(chloromethyl)-3-methylcyclohexyl]-6-ethoxypyrimidin-4-amine?
N-[1-(chloromethyl)-3-methylcyclohexyl]-6-ethoxypyrimidin-4-amine has a molecular weight of 283.80 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(chloromethyl)-3-methylcyclohexyl]-6-ethoxypyrimidin-4-amine is sourced from PubChem (CID 66333581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).