N-(2-chloro-2-phenylethyl)-6-methoxypyrimidin-4-amine

C13H14ClN3O — CID 66317864

IUPACN-(2-chloro-2-phenylethyl)-6-methoxypyrimidin-4-amine
SMILESCOc1cc(NCC(Cl)c2ccccc2)ncn1
InChIInChI=1S/C13H14ClN3O/c1-18-13-7-12(16-9-17-13)15-8-11(14)10-5-3-2-4-6-10/h2-7,9,11H,8H2,1H3,(H,15,16,17)
InChIKeyDXZNYFYKYZQAKG-UHFFFAOYSA-N
MW263.73 g/mol
LogP2.88
Rot. Bonds5

About N-(2-chloro-2-phenylethyl)-6-methoxypyrimidin-4-amine

N-(2-chloro-2-phenylethyl)-6-methoxypyrimidin-4-amine (PubChem CID 66317864) has the molecular formula C13H14ClN3O and a molecular weight of 263.73 g/mol. Its IUPAC name is N-(2-chloro-2-phenylethyl)-6-methoxypyrimidin-4-amine.

Molecular Properties

Compound NameN-(2-chloro-2-phenylethyl)-6-methoxypyrimidin-4-amine
PubChem CID66317864
Molecular FormulaC13H14ClN3O
Molecular Weight263.73 g/mol
Exact Mass263.08
IUPAC NameN-(2-chloro-2-phenylethyl)-6-methoxypyrimidin-4-amine
SMILESCOc1cc(NCC(Cl)c2ccccc2)ncn1
InChIInChI=1S/C13H14ClN3O/c1-18-13-7-12(16-9-17-13)15-8-11(14)10-5-3-2-4-6-10/h2-7,9,11H,8H2,1H3,(H,15,16,17)
InChIKeyDXZNYFYKYZQAKG-UHFFFAOYSA-N
XLogP2.88
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.73
LogP ≤ 52.88
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-chloro-2-phenylethyl)-6-methoxypyrimidin-4-amine?
The IUPAC name of N-(2-chloro-2-phenylethyl)-6-methoxypyrimidin-4-amine (CID 66317864) is N-(2-chloro-2-phenylethyl)-6-methoxypyrimidin-4-amine.
What is the SMILES notation for N-(2-chloro-2-phenylethyl)-6-methoxypyrimidin-4-amine?
The canonical SMILES for N-(2-chloro-2-phenylethyl)-6-methoxypyrimidin-4-amine is COc1cc(NCC(Cl)c2ccccc2)ncn1.
What is the InChIKey of N-(2-chloro-2-phenylethyl)-6-methoxypyrimidin-4-amine?
The InChIKey is DXZNYFYKYZQAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O/c1-18-13-7-12(16-9-17-13)15-8-11(14)10-5-3-2-4-6-10/h2-7,9,11H,8H2,1H3,(H,15,16,17).
What are the key properties of N-(2-chloro-2-phenylethyl)-6-methoxypyrimidin-4-amine?
N-(2-chloro-2-phenylethyl)-6-methoxypyrimidin-4-amine has a molecular weight of 263.73 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-2-phenylethyl)-6-methoxypyrimidin-4-amine is sourced from PubChem (CID 66317864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).