N-[4-(2-chloroethyl)phenyl]-4-methylpyrimidin-2-amine

C13H14ClN3 — CID 65027900

IUPACN-[4-(2-chloroethyl)phenyl]-4-methylpyrimidin-2-amine
SMILESCc1ccnc(Nc2ccc(CCCl)cc2)n1
InChIInChI=1S/C13H14ClN3/c1-10-7-9-15-13(16-10)17-12-4-2-11(3-5-12)6-8-14/h2-5,7,9H,6,8H2,1H3,(H,15,16,17)
InChIKeyBWQBJCQXJVKEIP-UHFFFAOYSA-N
MW247.73 g/mol
LogP3.31
Rot. Bonds4

About N-[4-(2-chloroethyl)phenyl]-4-methylpyrimidin-2-amine

N-[4-(2-chloroethyl)phenyl]-4-methylpyrimidin-2-amine (PubChem CID 65027900) has the molecular formula C13H14ClN3 and a molecular weight of 247.73 g/mol. Its IUPAC name is N-[4-(2-chloroethyl)phenyl]-4-methylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-(2-chloroethyl)phenyl]-4-methylpyrimidin-2-amine
PubChem CID65027900
Molecular FormulaC13H14ClN3
Molecular Weight247.73 g/mol
Exact Mass247.09
IUPAC NameN-[4-(2-chloroethyl)phenyl]-4-methylpyrimidin-2-amine
SMILESCc1ccnc(Nc2ccc(CCCl)cc2)n1
InChIInChI=1S/C13H14ClN3/c1-10-7-9-15-13(16-10)17-12-4-2-11(3-5-12)6-8-14/h2-5,7,9H,6,8H2,1H3,(H,15,16,17)
InChIKeyBWQBJCQXJVKEIP-UHFFFAOYSA-N
XLogP3.31
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.73
LogP ≤ 53.31
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-[4-(2-chloroethyl)phenyl]-4-methylpyrimidin-2-amine?
The IUPAC name of N-[4-(2-chloroethyl)phenyl]-4-methylpyrimidin-2-amine (CID 65027900) is N-[4-(2-chloroethyl)phenyl]-4-methylpyrimidin-2-amine.
What is the SMILES notation for N-[4-(2-chloroethyl)phenyl]-4-methylpyrimidin-2-amine?
The canonical SMILES for N-[4-(2-chloroethyl)phenyl]-4-methylpyrimidin-2-amine is Cc1ccnc(Nc2ccc(CCCl)cc2)n1.
What is the InChIKey of N-[4-(2-chloroethyl)phenyl]-4-methylpyrimidin-2-amine?
The InChIKey is BWQBJCQXJVKEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3/c1-10-7-9-15-13(16-10)17-12-4-2-11(3-5-12)6-8-14/h2-5,7,9H,6,8H2,1H3,(H,15,16,17).
What are the key properties of N-[4-(2-chloroethyl)phenyl]-4-methylpyrimidin-2-amine?
N-[4-(2-chloroethyl)phenyl]-4-methylpyrimidin-2-amine has a molecular weight of 247.73 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chloroethyl)phenyl]-4-methylpyrimidin-2-amine is sourced from PubChem (CID 65027900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).