N-[[1-(chloromethyl)cyclohexyl]methyl]-2-methylpyrimidin-4-amine

C13H20ClN3 — CID 103969271

IUPACN-[[1-(chloromethyl)cyclohexyl]methyl]-2-methylpyrimidin-4-amine
SMILESCc1nccc(NCC2(CCl)CCCCC2)n1
InChIInChI=1S/C13H20ClN3/c1-11-15-8-5-12(17-11)16-10-13(9-14)6-3-2-4-7-13/h5,8H,2-4,6-7,9-10H2,1H3,(H,15,16,17)
InChIKeyZSUCLMGDVQCPSV-UHFFFAOYSA-N
MW253.78 g/mol
LogP3.39
Rot. Bonds4

About N-[[1-(chloromethyl)cyclohexyl]methyl]-2-methylpyrimidin-4-amine

N-[[1-(chloromethyl)cyclohexyl]methyl]-2-methylpyrimidin-4-amine (PubChem CID 103969271) has the molecular formula C13H20ClN3 and a molecular weight of 253.78 g/mol. Its IUPAC name is N-[[1-(chloromethyl)cyclohexyl]methyl]-2-methylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[[1-(chloromethyl)cyclohexyl]methyl]-2-methylpyrimidin-4-amine
PubChem CID103969271
Molecular FormulaC13H20ClN3
Molecular Weight253.78 g/mol
Exact Mass253.13
IUPAC NameN-[[1-(chloromethyl)cyclohexyl]methyl]-2-methylpyrimidin-4-amine
SMILESCc1nccc(NCC2(CCl)CCCCC2)n1
InChIInChI=1S/C13H20ClN3/c1-11-15-8-5-12(17-11)16-10-13(9-14)6-3-2-4-7-13/h5,8H,2-4,6-7,9-10H2,1H3,(H,15,16,17)
InChIKeyZSUCLMGDVQCPSV-UHFFFAOYSA-N
XLogP3.39
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.78
LogP ≤ 53.39
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)cyclohexyl]methyl]-2-methylpyrimidin-4-amine?
The IUPAC name of N-[[1-(chloromethyl)cyclohexyl]methyl]-2-methylpyrimidin-4-amine (CID 103969271) is N-[[1-(chloromethyl)cyclohexyl]methyl]-2-methylpyrimidin-4-amine.
What is the SMILES notation for N-[[1-(chloromethyl)cyclohexyl]methyl]-2-methylpyrimidin-4-amine?
The canonical SMILES for N-[[1-(chloromethyl)cyclohexyl]methyl]-2-methylpyrimidin-4-amine is Cc1nccc(NCC2(CCl)CCCCC2)n1.
What is the InChIKey of N-[[1-(chloromethyl)cyclohexyl]methyl]-2-methylpyrimidin-4-amine?
The InChIKey is ZSUCLMGDVQCPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3/c1-11-15-8-5-12(17-11)16-10-13(9-14)6-3-2-4-7-13/h5,8H,2-4,6-7,9-10H2,1H3,(H,15,16,17).
What are the key properties of N-[[1-(chloromethyl)cyclohexyl]methyl]-2-methylpyrimidin-4-amine?
N-[[1-(chloromethyl)cyclohexyl]methyl]-2-methylpyrimidin-4-amine has a molecular weight of 253.78 g/mol, XLogP of 3.39, 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]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 103969271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).