N-[2-(1-chloroethyl)phenyl]-6-methoxypyrimidin-4-amine

C13H14ClN3O — CID 66317871

IUPACN-[2-(1-chloroethyl)phenyl]-6-methoxypyrimidin-4-amine
SMILESCOc1cc(Nc2ccccc2C(C)Cl)ncn1
InChIInChI=1S/C13H14ClN3O/c1-9(14)10-5-3-4-6-11(10)17-12-7-13(18-2)16-8-15-12/h3-9H,1-2H3,(H,15,16,17)
InChIKeyIFHGBHKSUUQTAF-UHFFFAOYSA-N
MW263.73 g/mol
LogP3.53
Rot. Bonds4

About N-[2-(1-chloroethyl)phenyl]-6-methoxypyrimidin-4-amine

N-[2-(1-chloroethyl)phenyl]-6-methoxypyrimidin-4-amine (PubChem CID 66317871) has the molecular formula C13H14ClN3O and a molecular weight of 263.73 g/mol. Its IUPAC name is N-[2-(1-chloroethyl)phenyl]-6-methoxypyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(1-chloroethyl)phenyl]-6-methoxypyrimidin-4-amine
PubChem CID66317871
Molecular FormulaC13H14ClN3O
Molecular Weight263.73 g/mol
Exact Mass263.08
IUPAC NameN-[2-(1-chloroethyl)phenyl]-6-methoxypyrimidin-4-amine
SMILESCOc1cc(Nc2ccccc2C(C)Cl)ncn1
InChIInChI=1S/C13H14ClN3O/c1-9(14)10-5-3-4-6-11(10)17-12-7-13(18-2)16-8-15-12/h3-9H,1-2H3,(H,15,16,17)
InChIKeyIFHGBHKSUUQTAF-UHFFFAOYSA-N
XLogP3.53
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.73
LogP ≤ 53.53
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-(1-chloroethyl)phenyl]-6-methoxypyrimidin-4-amine?
The IUPAC name of N-[2-(1-chloroethyl)phenyl]-6-methoxypyrimidin-4-amine (CID 66317871) is N-[2-(1-chloroethyl)phenyl]-6-methoxypyrimidin-4-amine.
What is the SMILES notation for N-[2-(1-chloroethyl)phenyl]-6-methoxypyrimidin-4-amine?
The canonical SMILES for N-[2-(1-chloroethyl)phenyl]-6-methoxypyrimidin-4-amine is COc1cc(Nc2ccccc2C(C)Cl)ncn1.
What is the InChIKey of N-[2-(1-chloroethyl)phenyl]-6-methoxypyrimidin-4-amine?
The InChIKey is IFHGBHKSUUQTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O/c1-9(14)10-5-3-4-6-11(10)17-12-7-13(18-2)16-8-15-12/h3-9H,1-2H3,(H,15,16,17).
What are the key properties of N-[2-(1-chloroethyl)phenyl]-6-methoxypyrimidin-4-amine?
N-[2-(1-chloroethyl)phenyl]-6-methoxypyrimidin-4-amine has a molecular weight of 263.73 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-chloroethyl)phenyl]-6-methoxypyrimidin-4-amine is sourced from PubChem (CID 66317871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).