4-N-(3-chlorophenyl)-6-N-ethylpyrimidine-4,6-diamine

C12H13ClN4 — CID 67304928

IUPAC4-N-(3-chlorophenyl)-6-N-ethylpyrimidine-4,6-diamine
SMILESCCNc1cc(Nc2cccc(Cl)c2)ncn1
InChIInChI=1S/C12H13ClN4/c1-2-14-11-7-12(16-8-15-11)17-10-5-3-4-9(13)6-10/h3-8H,2H2,1H3,(H2,14,15,16,17)
InChIKeyVKFWUJMFXDWKJK-UHFFFAOYSA-N
MW248.72 g/mol
LogP3.31
Rot. Bonds4

About 4-N-(3-chlorophenyl)-6-N-ethylpyrimidine-4,6-diamine

4-N-(3-chlorophenyl)-6-N-ethylpyrimidine-4,6-diamine (PubChem CID 67304928) has the molecular formula C12H13ClN4 and a molecular weight of 248.72 g/mol. Its IUPAC name is 4-N-(3-chlorophenyl)-6-N-ethylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-chlorophenyl)-6-N-ethylpyrimidine-4,6-diamine
PubChem CID67304928
Molecular FormulaC12H13ClN4
Molecular Weight248.72 g/mol
Exact Mass248.08
IUPAC Name4-N-(3-chlorophenyl)-6-N-ethylpyrimidine-4,6-diamine
SMILESCCNc1cc(Nc2cccc(Cl)c2)ncn1
InChIInChI=1S/C12H13ClN4/c1-2-14-11-7-12(16-8-15-11)17-10-5-3-4-9(13)6-10/h3-8H,2H2,1H3,(H2,14,15,16,17)
InChIKeyVKFWUJMFXDWKJK-UHFFFAOYSA-N
XLogP3.31
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.72
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chlorophenyl)-6-N-ethylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-chlorophenyl)-6-N-ethylpyrimidine-4,6-diamine (CID 67304928) is 4-N-(3-chlorophenyl)-6-N-ethylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-chlorophenyl)-6-N-ethylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-chlorophenyl)-6-N-ethylpyrimidine-4,6-diamine is CCNc1cc(Nc2cccc(Cl)c2)ncn1.
What is the InChIKey of 4-N-(3-chlorophenyl)-6-N-ethylpyrimidine-4,6-diamine?
The InChIKey is VKFWUJMFXDWKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4/c1-2-14-11-7-12(16-8-15-11)17-10-5-3-4-9(13)6-10/h3-8H,2H2,1H3,(H2,14,15,16,17).
What are the key properties of 4-N-(3-chlorophenyl)-6-N-ethylpyrimidine-4,6-diamine?
4-N-(3-chlorophenyl)-6-N-ethylpyrimidine-4,6-diamine has a molecular weight of 248.72 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chlorophenyl)-6-N-ethylpyrimidine-4,6-diamine is sourced from PubChem (CID 67304928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).