N-[[1-(chloromethyl)cyclohexyl]methyl]-5-fluoropyrimidin-2-amine

C12H17ClFN3 — CID 104606755

IUPACN-[[1-(chloromethyl)cyclohexyl]methyl]-5-fluoropyrimidin-2-amine
SMILESFc1cnc(NCC2(CCl)CCCCC2)nc1
InChIInChI=1S/C12H17ClFN3/c13-8-12(4-2-1-3-5-12)9-17-11-15-6-10(14)7-16-11/h6-7H,1-5,8-9H2,(H,15,16,17)
InChIKeyZCKSGDNXJMGHLD-UHFFFAOYSA-N
MW257.74 g/mol
LogP3.22
Rot. Bonds4

About N-[[1-(chloromethyl)cyclohexyl]methyl]-5-fluoropyrimidin-2-amine

N-[[1-(chloromethyl)cyclohexyl]methyl]-5-fluoropyrimidin-2-amine (PubChem CID 104606755) has the molecular formula C12H17ClFN3 and a molecular weight of 257.74 g/mol. Its IUPAC name is N-[[1-(chloromethyl)cyclohexyl]methyl]-5-fluoropyrimidin-2-amine.

Molecular Properties

Compound NameN-[[1-(chloromethyl)cyclohexyl]methyl]-5-fluoropyrimidin-2-amine
PubChem CID104606755
Molecular FormulaC12H17ClFN3
Molecular Weight257.74 g/mol
Exact Mass257.11
IUPAC NameN-[[1-(chloromethyl)cyclohexyl]methyl]-5-fluoropyrimidin-2-amine
SMILESFc1cnc(NCC2(CCl)CCCCC2)nc1
InChIInChI=1S/C12H17ClFN3/c13-8-12(4-2-1-3-5-12)9-17-11-15-6-10(14)7-16-11/h6-7H,1-5,8-9H2,(H,15,16,17)
InChIKeyZCKSGDNXJMGHLD-UHFFFAOYSA-N
XLogP3.22
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[[1-(chloromethyl)cyclohexyl]methyl]-5-fluoropyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[1-(chloromethyl)cyclohexyl]methyl]-5-fluoropyrimidin-2-amine?
The IUPAC name of N-[[1-(chloromethyl)cyclohexyl]methyl]-5-fluoropyrimidin-2-amine (CID 104606755) is N-[[1-(chloromethyl)cyclohexyl]methyl]-5-fluoropyrimidin-2-amine.
What is the SMILES notation for N-[[1-(chloromethyl)cyclohexyl]methyl]-5-fluoropyrimidin-2-amine?
The canonical SMILES for N-[[1-(chloromethyl)cyclohexyl]methyl]-5-fluoropyrimidin-2-amine is Fc1cnc(NCC2(CCl)CCCCC2)nc1.
What is the InChIKey of N-[[1-(chloromethyl)cyclohexyl]methyl]-5-fluoropyrimidin-2-amine?
The InChIKey is ZCKSGDNXJMGHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFN3/c13-8-12(4-2-1-3-5-12)9-17-11-15-6-10(14)7-16-11/h6-7H,1-5,8-9H2,(H,15,16,17).
What are the key properties of N-[[1-(chloromethyl)cyclohexyl]methyl]-5-fluoropyrimidin-2-amine?
N-[[1-(chloromethyl)cyclohexyl]methyl]-5-fluoropyrimidin-2-amine has a molecular weight of 257.74 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(chloromethyl)cyclohexyl]methyl]-5-fluoropyrimidin-2-amine is sourced from PubChem (CID 104606755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).