N-[1-(chloromethyl)-4-methylcyclohexyl]-5-fluoro-6-methylpyrimidin-4-amine

C13H19ClFN3 — CID 114045846

IUPACN-[1-(chloromethyl)-4-methylcyclohexyl]-5-fluoro-6-methylpyrimidin-4-amine
SMILESCc1ncnc(NC2(CCl)CCC(C)CC2)c1F
InChIInChI=1S/C13H19ClFN3/c1-9-3-5-13(7-14,6-4-9)18-12-11(15)10(2)16-8-17-12/h8-9H,3-7H2,1-2H3,(H,16,17,18)
InChIKeyBFNXEKYIAWZMCH-UHFFFAOYSA-N
MW271.77 g/mol
LogP3.52
Rot. Bonds3

About N-[1-(chloromethyl)-4-methylcyclohexyl]-5-fluoro-6-methylpyrimidin-4-amine

N-[1-(chloromethyl)-4-methylcyclohexyl]-5-fluoro-6-methylpyrimidin-4-amine (PubChem CID 114045846) has the molecular formula C13H19ClFN3 and a molecular weight of 271.77 g/mol. Its IUPAC name is N-[1-(chloromethyl)-4-methylcyclohexyl]-5-fluoro-6-methylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-(chloromethyl)-4-methylcyclohexyl]-5-fluoro-6-methylpyrimidin-4-amine
PubChem CID114045846
Molecular FormulaC13H19ClFN3
Molecular Weight271.77 g/mol
Exact Mass271.13
IUPAC NameN-[1-(chloromethyl)-4-methylcyclohexyl]-5-fluoro-6-methylpyrimidin-4-amine
SMILESCc1ncnc(NC2(CCl)CCC(C)CC2)c1F
InChIInChI=1S/C13H19ClFN3/c1-9-3-5-13(7-14,6-4-9)18-12-11(15)10(2)16-8-17-12/h8-9H,3-7H2,1-2H3,(H,16,17,18)
InChIKeyBFNXEKYIAWZMCH-UHFFFAOYSA-N
XLogP3.52
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.77
LogP ≤ 53.52
H-Bond Donors ≤ 51
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 N-[1-(chloromethyl)-4-methylcyclohexyl]-5-fluoro-6-methylpyrimidin-4-amine?
The IUPAC name of N-[1-(chloromethyl)-4-methylcyclohexyl]-5-fluoro-6-methylpyrimidin-4-amine (CID 114045846) is N-[1-(chloromethyl)-4-methylcyclohexyl]-5-fluoro-6-methylpyrimidin-4-amine.
What is the SMILES notation for N-[1-(chloromethyl)-4-methylcyclohexyl]-5-fluoro-6-methylpyrimidin-4-amine?
The canonical SMILES for N-[1-(chloromethyl)-4-methylcyclohexyl]-5-fluoro-6-methylpyrimidin-4-amine is Cc1ncnc(NC2(CCl)CCC(C)CC2)c1F.
What is the InChIKey of N-[1-(chloromethyl)-4-methylcyclohexyl]-5-fluoro-6-methylpyrimidin-4-amine?
The InChIKey is BFNXEKYIAWZMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFN3/c1-9-3-5-13(7-14,6-4-9)18-12-11(15)10(2)16-8-17-12/h8-9H,3-7H2,1-2H3,(H,16,17,18).
What are the key properties of N-[1-(chloromethyl)-4-methylcyclohexyl]-5-fluoro-6-methylpyrimidin-4-amine?
N-[1-(chloromethyl)-4-methylcyclohexyl]-5-fluoro-6-methylpyrimidin-4-amine has a molecular weight of 271.77 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(chloromethyl)-4-methylcyclohexyl]-5-fluoro-6-methylpyrimidin-4-amine is sourced from PubChem (CID 114045846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).