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

C13H20ClN3O — CID 66333382

IUPACN-[1-(chloromethyl)cyclohexyl]-6-ethoxypyrimidin-4-amine
SMILESCCOc1cc(NC2(CCl)CCCCC2)ncn1
InChIInChI=1S/C13H20ClN3O/c1-2-18-12-8-11(15-10-16-12)17-13(9-14)6-4-3-5-7-13/h8,10H,2-7,9H2,1H3,(H,15,16,17)
InChIKeyQPJJMDKQEUJRMD-UHFFFAOYSA-N
MW269.78 g/mol
LogP3.23
Rot. Bonds5

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

N-[1-(chloromethyl)cyclohexyl]-6-ethoxypyrimidin-4-amine (PubChem CID 66333382) has the molecular formula C13H20ClN3O and a molecular weight of 269.78 g/mol. Its IUPAC name is N-[1-(chloromethyl)cyclohexyl]-6-ethoxypyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-(chloromethyl)cyclohexyl]-6-ethoxypyrimidin-4-amine
PubChem CID66333382
Molecular FormulaC13H20ClN3O
Molecular Weight269.78 g/mol
Exact Mass269.13
IUPAC NameN-[1-(chloromethyl)cyclohexyl]-6-ethoxypyrimidin-4-amine
SMILESCCOc1cc(NC2(CCl)CCCCC2)ncn1
InChIInChI=1S/C13H20ClN3O/c1-2-18-12-8-11(15-10-16-12)17-13(9-14)6-4-3-5-7-13/h8,10H,2-7,9H2,1H3,(H,15,16,17)
InChIKeyQPJJMDKQEUJRMD-UHFFFAOYSA-N
XLogP3.23
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.78
LogP ≤ 53.23
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

6-(Cyclohexylmethoxy)pyrimidin-4-amine
CID 80880310
6-but-2-ynoxy-N-cyclohexylpyrimidin-4-amine
CID 140043965
N-[1-(chloromethyl)cyclohexyl]-4-methoxypyrimidin-2-amine
CID 65028135
N-[1-(chloromethyl)-3-methylcyclohexyl]-4-methoxypyrimidin-2-amine
CID 65028714
N-[1-(chloromethyl)-4-methylcyclohexyl]-4-methoxypyrimidin-2-amine
CID 65028720
N-[(2-chlorocyclohexyl)methyl]-4-methoxypyrimidin-2-amine
CID 65029301
N-[1-(chloromethyl)cyclopentyl]-4-methoxypyrimidin-2-amine
CID 65029493
N-(1-chloro-2-methylbutan-2-yl)-6-methoxypyrimidin-4-amine
CID 66317641
N-[1-(chloromethyl)-3-methylcyclohexyl]-6-methoxypyrimidin-4-amine
CID 66317642
N-[1-(chloromethyl)-4-methylcyclohexyl]-6-methoxypyrimidin-4-amine
CID 66317643
N-[3-(chloromethyl)pentan-3-yl]-6-methoxypyrimidin-4-amine
CID 66317644
N'-cyclohexyl-N'-(6-ethoxypyrimidin-4-yl)propane-1,3-diamine
CID 66317668

Frequently Asked Questions

What is the IUPAC name of N-[1-(chloromethyl)cyclohexyl]-6-ethoxypyrimidin-4-amine?
The IUPAC name of N-[1-(chloromethyl)cyclohexyl]-6-ethoxypyrimidin-4-amine (CID 66333382) is N-[1-(chloromethyl)cyclohexyl]-6-ethoxypyrimidin-4-amine.
What is the SMILES notation for N-[1-(chloromethyl)cyclohexyl]-6-ethoxypyrimidin-4-amine?
The canonical SMILES for N-[1-(chloromethyl)cyclohexyl]-6-ethoxypyrimidin-4-amine is CCOc1cc(NC2(CCl)CCCCC2)ncn1.
What is the InChIKey of N-[1-(chloromethyl)cyclohexyl]-6-ethoxypyrimidin-4-amine?
The InChIKey is QPJJMDKQEUJRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O/c1-2-18-12-8-11(15-10-16-12)17-13(9-14)6-4-3-5-7-13/h8,10H,2-7,9H2,1H3,(H,15,16,17).
What are the key properties of N-[1-(chloromethyl)cyclohexyl]-6-ethoxypyrimidin-4-amine?
N-[1-(chloromethyl)cyclohexyl]-6-ethoxypyrimidin-4-amine has a molecular weight of 269.78 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(chloromethyl)cyclohexyl]-6-ethoxypyrimidin-4-amine is sourced from PubChem (CID 66333382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).