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

C13H20ClN3O — CID 113294686

IUPACN-[[1-(chloromethyl)cyclopentyl]methyl]-6-ethoxypyrimidin-4-amine
SMILESCCOc1cc(NCC2(CCl)CCCC2)ncn1
InChIInChI=1S/C13H20ClN3O/c1-2-18-12-7-11(16-10-17-12)15-9-13(8-14)5-3-4-6-13/h7,10H,2-6,8-9H2,1H3,(H,15,16,17)
InChIKeyQYSHRKRBMZNLPR-UHFFFAOYSA-N
MW269.78 g/mol
LogP3.09
Rot. Bonds6

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

N-[[1-(chloromethyl)cyclopentyl]methyl]-6-ethoxypyrimidin-4-amine (PubChem CID 113294686) has the molecular formula C13H20ClN3O and a molecular weight of 269.78 g/mol. Its IUPAC name is N-[[1-(chloromethyl)cyclopentyl]methyl]-6-ethoxypyrimidin-4-amine.

Molecular Properties

Compound NameN-[[1-(chloromethyl)cyclopentyl]methyl]-6-ethoxypyrimidin-4-amine
PubChem CID113294686
Molecular FormulaC13H20ClN3O
Molecular Weight269.78 g/mol
Exact Mass269.13
IUPAC NameN-[[1-(chloromethyl)cyclopentyl]methyl]-6-ethoxypyrimidin-4-amine
SMILESCCOc1cc(NCC2(CCl)CCCC2)ncn1
InChIInChI=1S/C13H20ClN3O/c1-2-18-12-7-11(16-10-17-12)15-9-13(8-14)5-3-4-6-13/h7,10H,2-6,8-9H2,1H3,(H,15,16,17)
InChIKeyQYSHRKRBMZNLPR-UHFFFAOYSA-N
XLogP3.09
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.78
LogP ≤ 53.09
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)cyclopentyl]methyl]-6-methoxypyrimidin-4-amine
CID 115363649
[1-[[(6-ethoxypyrimidin-4-yl)amino]methyl]cyclohexyl]methanol
CID 103967277
6-ethoxy-N-[(1-methylcyclopropyl)methyl]pyrimidin-4-amine
CID 104917819
[1-[[(6-propoxypyrimidin-4-yl)amino]methyl]cyclopentyl]methanol
CID 115360640
N-[1-(chloromethyl)cyclopentyl]-6-ethoxypyrimidin-4-amine
CID 66332973
N-[1-(chloromethyl)cyclohexyl]-6-ethoxypyrimidin-4-amine
CID 66333382
N-[[1-(chloromethyl)cyclohexyl]methyl]-6-ethoxy-5-methylpyrimidin-4-amine
CID 103969275
N-[[1-(aminomethyl)cyclopentyl]methyl]-6-propan-2-yloxypyrimidin-4-amine
CID 115365986
N-[(1-ethylcyclopentyl)methyl]-6-methylpyrimidin-4-amine
CID 103764979
N-[[1-(aminomethyl)cyclopropyl]methyl]-6-propoxypyrimidin-4-amine
CID 113313752
N-[[1-(chloromethyl)cyclopentyl]methyl]-6-methoxy-2-methylpyrimidin-4-amine
CID 115363600
[1-[[(6-chloropyrimidin-4-yl)amino]methyl]cyclopentyl]methanol
CID 115361870

Frequently Asked Questions

What is the IUPAC name of N-[[1-(chloromethyl)cyclopentyl]methyl]-6-ethoxypyrimidin-4-amine?
The IUPAC name of N-[[1-(chloromethyl)cyclopentyl]methyl]-6-ethoxypyrimidin-4-amine (CID 113294686) is N-[[1-(chloromethyl)cyclopentyl]methyl]-6-ethoxypyrimidin-4-amine.
What is the SMILES notation for N-[[1-(chloromethyl)cyclopentyl]methyl]-6-ethoxypyrimidin-4-amine?
The canonical SMILES for N-[[1-(chloromethyl)cyclopentyl]methyl]-6-ethoxypyrimidin-4-amine is CCOc1cc(NCC2(CCl)CCCC2)ncn1.
What is the InChIKey of N-[[1-(chloromethyl)cyclopentyl]methyl]-6-ethoxypyrimidin-4-amine?
The InChIKey is QYSHRKRBMZNLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O/c1-2-18-12-7-11(16-10-17-12)15-9-13(8-14)5-3-4-6-13/h7,10H,2-6,8-9H2,1H3,(H,15,16,17).
What are the key properties of N-[[1-(chloromethyl)cyclopentyl]methyl]-6-ethoxypyrimidin-4-amine?
N-[[1-(chloromethyl)cyclopentyl]methyl]-6-ethoxypyrimidin-4-amine has a molecular weight of 269.78 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(chloromethyl)cyclopentyl]methyl]-6-ethoxypyrimidin-4-amine is sourced from PubChem (CID 113294686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).