5-(chloromethyl)-N-cycloheptyl-N,4-dimethylpyrimidin-2-amine

C14H22ClN3 — CID 83184574

IUPAC5-(chloromethyl)-N-cycloheptyl-N,4-dimethylpyrimidin-2-amine
SMILESCc1nc(N(C)C2CCCCCC2)ncc1CCl
InChIInChI=1S/C14H22ClN3/c1-11-12(9-15)10-16-14(17-11)18(2)13-7-5-3-4-6-8-13/h10,13H,3-9H2,1-2H3
InChIKeyOVPCYNZNZIGUSC-UHFFFAOYSA-N
MW267.80 g/mol
LogP3.68
Rot. Bonds3

About 5-(chloromethyl)-N-cycloheptyl-N,4-dimethylpyrimidin-2-amine

5-(chloromethyl)-N-cycloheptyl-N,4-dimethylpyrimidin-2-amine (PubChem CID 83184574) has the molecular formula C14H22ClN3 and a molecular weight of 267.80 g/mol. Its IUPAC name is 5-(chloromethyl)-N-cycloheptyl-N,4-dimethylpyrimidin-2-amine.

Molecular Properties

Compound Name5-(chloromethyl)-N-cycloheptyl-N,4-dimethylpyrimidin-2-amine
PubChem CID83184574
Molecular FormulaC14H22ClN3
Molecular Weight267.80 g/mol
Exact Mass267.15
IUPAC Name5-(chloromethyl)-N-cycloheptyl-N,4-dimethylpyrimidin-2-amine
SMILESCc1nc(N(C)C2CCCCCC2)ncc1CCl
InChIInChI=1S/C14H22ClN3/c1-11-12(9-15)10-16-14(17-11)18(2)13-7-5-3-4-6-8-13/h10,13H,3-9H2,1-2H3
InChIKeyOVPCYNZNZIGUSC-UHFFFAOYSA-N
XLogP3.68
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.80
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5-(chloromethyl)-N-cycloheptyl-N,4-dimethylpyrimidin-2-amine?
The IUPAC name of 5-(chloromethyl)-N-cycloheptyl-N,4-dimethylpyrimidin-2-amine (CID 83184574) is 5-(chloromethyl)-N-cycloheptyl-N,4-dimethylpyrimidin-2-amine.
What is the SMILES notation for 5-(chloromethyl)-N-cycloheptyl-N,4-dimethylpyrimidin-2-amine?
The canonical SMILES for 5-(chloromethyl)-N-cycloheptyl-N,4-dimethylpyrimidin-2-amine is Cc1nc(N(C)C2CCCCCC2)ncc1CCl.
What is the InChIKey of 5-(chloromethyl)-N-cycloheptyl-N,4-dimethylpyrimidin-2-amine?
The InChIKey is OVPCYNZNZIGUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3/c1-11-12(9-15)10-16-14(17-11)18(2)13-7-5-3-4-6-8-13/h10,13H,3-9H2,1-2H3.
What are the key properties of 5-(chloromethyl)-N-cycloheptyl-N,4-dimethylpyrimidin-2-amine?
5-(chloromethyl)-N-cycloheptyl-N,4-dimethylpyrimidin-2-amine has a molecular weight of 267.80 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-N-cycloheptyl-N,4-dimethylpyrimidin-2-amine is sourced from PubChem (CID 83184574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).