N-[1-(chloromethyl)-3-methylcyclohexyl]pyrimidin-4-amine

C12H18ClN3 — CID 65028660

IUPACN-[1-(chloromethyl)-3-methylcyclohexyl]pyrimidin-4-amine
SMILESCC1CCCC(CCl)(Nc2ccncn2)C1
InChIInChI=1S/C12H18ClN3/c1-10-3-2-5-12(7-10,8-13)16-11-4-6-14-9-15-11/h4,6,9-10H,2-3,5,7-8H2,1H3,(H,14,15,16)
InChIKeyUKRRCSTUISPJJS-UHFFFAOYSA-N
MW239.75 g/mol
LogP3.08
Rot. Bonds3

About N-[1-(chloromethyl)-3-methylcyclohexyl]pyrimidin-4-amine

N-[1-(chloromethyl)-3-methylcyclohexyl]pyrimidin-4-amine (PubChem CID 65028660) has the molecular formula C12H18ClN3 and a molecular weight of 239.75 g/mol. Its IUPAC name is N-[1-(chloromethyl)-3-methylcyclohexyl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-(chloromethyl)-3-methylcyclohexyl]pyrimidin-4-amine
PubChem CID65028660
Molecular FormulaC12H18ClN3
Molecular Weight239.75 g/mol
Exact Mass239.12
IUPAC NameN-[1-(chloromethyl)-3-methylcyclohexyl]pyrimidin-4-amine
SMILESCC1CCCC(CCl)(Nc2ccncn2)C1
InChIInChI=1S/C12H18ClN3/c1-10-3-2-5-12(7-10,8-13)16-11-4-6-14-9-15-11/h4,6,9-10H,2-3,5,7-8H2,1H3,(H,14,15,16)
InChIKeyUKRRCSTUISPJJS-UHFFFAOYSA-N
XLogP3.08
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 53.08
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)-3-methylcyclohexyl]pyrimidin-4-amine?
The IUPAC name of N-[1-(chloromethyl)-3-methylcyclohexyl]pyrimidin-4-amine (CID 65028660) is N-[1-(chloromethyl)-3-methylcyclohexyl]pyrimidin-4-amine.
What is the SMILES notation for N-[1-(chloromethyl)-3-methylcyclohexyl]pyrimidin-4-amine?
The canonical SMILES for N-[1-(chloromethyl)-3-methylcyclohexyl]pyrimidin-4-amine is CC1CCCC(CCl)(Nc2ccncn2)C1.
What is the InChIKey of N-[1-(chloromethyl)-3-methylcyclohexyl]pyrimidin-4-amine?
The InChIKey is UKRRCSTUISPJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3/c1-10-3-2-5-12(7-10,8-13)16-11-4-6-14-9-15-11/h4,6,9-10H,2-3,5,7-8H2,1H3,(H,14,15,16).
What are the key properties of N-[1-(chloromethyl)-3-methylcyclohexyl]pyrimidin-4-amine?
N-[1-(chloromethyl)-3-methylcyclohexyl]pyrimidin-4-amine has a molecular weight of 239.75 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(chloromethyl)-3-methylcyclohexyl]pyrimidin-4-amine is sourced from PubChem (CID 65028660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).