5-(3-chlorophenyl)-6-ethylpyrimidine-2,4-diamine

C12H13ClN4 — CID 10060600

IUPAC5-(3-chlorophenyl)-6-ethylpyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1-c1cccc(Cl)c1
InChIInChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-4-3-5-8(13)6-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
InChIKeyKYIIICAIZHTXJE-UHFFFAOYSA-N
MW248.72 g/mol
LogP2.52
Rot. Bonds2

About 5-(3-chlorophenyl)-6-ethylpyrimidine-2,4-diamine

5-(3-chlorophenyl)-6-ethylpyrimidine-2,4-diamine (PubChem CID 10060600) has the molecular formula C12H13ClN4 and a molecular weight of 248.72 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-6-ethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(3-chlorophenyl)-6-ethylpyrimidine-2,4-diamine
PubChem CID10060600
Molecular FormulaC12H13ClN4
Molecular Weight248.72 g/mol
Exact Mass248.08
IUPAC Name5-(3-chlorophenyl)-6-ethylpyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1-c1cccc(Cl)c1
InChIInChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-4-3-5-8(13)6-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
InChIKeyKYIIICAIZHTXJE-UHFFFAOYSA-N
XLogP2.52
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.72
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-6-ethylpyrimidine-2,4-diamine?
The IUPAC name of 5-(3-chlorophenyl)-6-ethylpyrimidine-2,4-diamine (CID 10060600) is 5-(3-chlorophenyl)-6-ethylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-(3-chlorophenyl)-6-ethylpyrimidine-2,4-diamine?
The canonical SMILES for 5-(3-chlorophenyl)-6-ethylpyrimidine-2,4-diamine is CCc1nc(N)nc(N)c1-c1cccc(Cl)c1.
What is the InChIKey of 5-(3-chlorophenyl)-6-ethylpyrimidine-2,4-diamine?
The InChIKey is KYIIICAIZHTXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-4-3-5-8(13)6-7/h3-6H,2H2,1H3,(H4,14,15,16,17).
What are the key properties of 5-(3-chlorophenyl)-6-ethylpyrimidine-2,4-diamine?
5-(3-chlorophenyl)-6-ethylpyrimidine-2,4-diamine has a molecular weight of 248.72 g/mol, XLogP of 2.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-6-ethylpyrimidine-2,4-diamine is sourced from PubChem (CID 10060600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).