N-[(2-chlorocyclohexyl)methyl]-4-methoxypyrimidin-2-amine

C12H18ClN3O — CID 65029301

IUPACN-[(2-chlorocyclohexyl)methyl]-4-methoxypyrimidin-2-amine
SMILESCOc1ccnc(NCC2CCCCC2Cl)n1
InChIInChI=1S/C12H18ClN3O/c1-17-11-6-7-14-12(16-11)15-8-9-4-2-3-5-10(9)13/h6-7,9-10H,2-5,8H2,1H3,(H,14,15,16)
InChIKeyIRMYVZAWRIHEDS-UHFFFAOYSA-N
MW255.75 g/mol
LogP2.69
Rot. Bonds4

About N-[(2-chlorocyclohexyl)methyl]-4-methoxypyrimidin-2-amine

N-[(2-chlorocyclohexyl)methyl]-4-methoxypyrimidin-2-amine (PubChem CID 65029301) has the molecular formula C12H18ClN3O and a molecular weight of 255.75 g/mol. Its IUPAC name is N-[(2-chlorocyclohexyl)methyl]-4-methoxypyrimidin-2-amine.

Molecular Properties

Compound NameN-[(2-chlorocyclohexyl)methyl]-4-methoxypyrimidin-2-amine
PubChem CID65029301
Molecular FormulaC12H18ClN3O
Molecular Weight255.75 g/mol
Exact Mass255.11
IUPAC NameN-[(2-chlorocyclohexyl)methyl]-4-methoxypyrimidin-2-amine
SMILESCOc1ccnc(NCC2CCCCC2Cl)n1
InChIInChI=1S/C12H18ClN3O/c1-17-11-6-7-14-12(16-11)15-8-9-4-2-3-5-10(9)13/h6-7,9-10H,2-5,8H2,1H3,(H,14,15,16)
InChIKeyIRMYVZAWRIHEDS-UHFFFAOYSA-N
XLogP2.69
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(2-chlorocyclohexyl)methyl]-4-methoxypyrimidin-2-amine?
The IUPAC name of N-[(2-chlorocyclohexyl)methyl]-4-methoxypyrimidin-2-amine (CID 65029301) is N-[(2-chlorocyclohexyl)methyl]-4-methoxypyrimidin-2-amine.
What is the SMILES notation for N-[(2-chlorocyclohexyl)methyl]-4-methoxypyrimidin-2-amine?
The canonical SMILES for N-[(2-chlorocyclohexyl)methyl]-4-methoxypyrimidin-2-amine is COc1ccnc(NCC2CCCCC2Cl)n1.
What is the InChIKey of N-[(2-chlorocyclohexyl)methyl]-4-methoxypyrimidin-2-amine?
The InChIKey is IRMYVZAWRIHEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O/c1-17-11-6-7-14-12(16-11)15-8-9-4-2-3-5-10(9)13/h6-7,9-10H,2-5,8H2,1H3,(H,14,15,16).
What are the key properties of N-[(2-chlorocyclohexyl)methyl]-4-methoxypyrimidin-2-amine?
N-[(2-chlorocyclohexyl)methyl]-4-methoxypyrimidin-2-amine has a molecular weight of 255.75 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorocyclohexyl)methyl]-4-methoxypyrimidin-2-amine is sourced from PubChem (CID 65029301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).