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

C12H18ClN3O — CID 115363649

IUPACN-[[1-(chloromethyl)cyclopentyl]methyl]-6-methoxypyrimidin-4-amine
SMILESCOc1cc(NCC2(CCl)CCCC2)ncn1
InChIInChI=1S/C12H18ClN3O/c1-17-11-6-10(15-9-16-11)14-8-12(7-13)4-2-3-5-12/h6,9H,2-5,7-8H2,1H3,(H,14,15,16)
InChIKeyJPACPRPZUYLPDV-UHFFFAOYSA-N
MW255.75 g/mol
LogP2.70
Rot. Bonds5

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

N-[[1-(chloromethyl)cyclopentyl]methyl]-6-methoxypyrimidin-4-amine (PubChem CID 115363649) has the molecular formula C12H18ClN3O and a molecular weight of 255.75 g/mol. Its IUPAC name is N-[[1-(chloromethyl)cyclopentyl]methyl]-6-methoxypyrimidin-4-amine.

Molecular Properties

Compound NameN-[[1-(chloromethyl)cyclopentyl]methyl]-6-methoxypyrimidin-4-amine
PubChem CID115363649
Molecular FormulaC12H18ClN3O
Molecular Weight255.75 g/mol
Exact Mass255.11
IUPAC NameN-[[1-(chloromethyl)cyclopentyl]methyl]-6-methoxypyrimidin-4-amine
SMILESCOc1cc(NCC2(CCl)CCCC2)ncn1
InChIInChI=1S/C12H18ClN3O/c1-17-11-6-10(15-9-16-11)14-8-12(7-13)4-2-3-5-12/h6,9H,2-5,7-8H2,1H3,(H,14,15,16)
InChIKeyJPACPRPZUYLPDV-UHFFFAOYSA-N
XLogP2.70
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 52.70
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-ethoxypyrimidin-4-amine
CID 113294686
N-[[1-(chloromethyl)cyclopentyl]methyl]-6-methoxy-2-methylpyrimidin-4-amine
CID 115363600
N-[(1-cyclopropylcyclopropyl)methyl]-6-methoxypyrimidin-4-amine
CID 104918007
[1-[[(6-ethoxypyrimidin-4-yl)amino]methyl]cyclohexyl]methanol
CID 103967277
N-[[1-(aminomethyl)cyclopentyl]methyl]-6-propan-2-yloxypyrimidin-4-amine
CID 115365986
[1-[[(6-propoxypyrimidin-4-yl)amino]methyl]cyclopentyl]methanol
CID 115360640
4-ethyl-1-[[(6-methoxypyrimidin-4-yl)amino]methyl]cyclohexan-1-ol
CID 66327648
N-(4-chlorobutyl)-6-methoxypyrimidin-4-amine
CID 106845025
N-[(1-ethylcyclopentyl)methyl]-6-methylpyrimidin-4-amine
CID 103764979
6-ethoxy-N-[(1-methylcyclopropyl)methyl]pyrimidin-4-amine
CID 104917819
N-(6-chlorohexyl)-6-methoxypyrimidin-4-amine
CID 107846090
N-[[1-(chloromethyl)cyclopentyl]methyl]-5-methylpyridazin-3-amine
CID 106550702

Frequently Asked Questions

What is the IUPAC name of N-[[1-(chloromethyl)cyclopentyl]methyl]-6-methoxypyrimidin-4-amine?
The IUPAC name of N-[[1-(chloromethyl)cyclopentyl]methyl]-6-methoxypyrimidin-4-amine (CID 115363649) is N-[[1-(chloromethyl)cyclopentyl]methyl]-6-methoxypyrimidin-4-amine.
What is the SMILES notation for N-[[1-(chloromethyl)cyclopentyl]methyl]-6-methoxypyrimidin-4-amine?
The canonical SMILES for N-[[1-(chloromethyl)cyclopentyl]methyl]-6-methoxypyrimidin-4-amine is COc1cc(NCC2(CCl)CCCC2)ncn1.
What is the InChIKey of N-[[1-(chloromethyl)cyclopentyl]methyl]-6-methoxypyrimidin-4-amine?
The InChIKey is JPACPRPZUYLPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O/c1-17-11-6-10(15-9-16-11)14-8-12(7-13)4-2-3-5-12/h6,9H,2-5,7-8H2,1H3,(H,14,15,16).
What are the key properties of N-[[1-(chloromethyl)cyclopentyl]methyl]-6-methoxypyrimidin-4-amine?
N-[[1-(chloromethyl)cyclopentyl]methyl]-6-methoxypyrimidin-4-amine has a molecular weight of 255.75 g/mol, XLogP of 2.70, 5 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-methoxypyrimidin-4-amine is sourced from PubChem (CID 115363649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).