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

C12H13ClN4 — CID 4993

💊View drug profile → pyrimethamine
IUPAC5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
InChIInChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
InChIKeyWKSAUQYGYAYLPV-UHFFFAOYSA-N
MW248.72 g/mol
LogP2.52
Rot. Bonds2

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

5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine (PubChem CID 4993) has the molecular formula C12H13ClN4 and a molecular weight of 248.72 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine
PubChem CID4993
Molecular FormulaC12H13ClN4
Molecular Weight248.72 g/mol
Exact Mass248.08
IUPAC Name5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
InChIInChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
InChIKeyWKSAUQYGYAYLPV-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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Related Compounds

Metoprine
CID 24466
Etoprine
CID 29142
Diamino-5-phenyl-6-ethylpyrimidine, 2,4-
CID 93114
Pyrimidine, 5-(p-chlorophenyl)-2,4-diamino-
CID 204821
2-Amino-4-chloro-6-phenylpyrimidine
CID 240802
5-(4-Chlorophenyl)-6-methylpyrimidine-2,4-diamine
CID 134531
4-Chloro-6-methyl-2-phenylpyrimidine
CID 598255
4-Chloro-2,6-diphenylpyrimidine
CID 582041
5-(4-Chlorophenyl)-4-pyrimidinamine
CID 2735804
5-Phenyl-6-(3-phenylpropyl)pyrimidine-2,4-diamine
CID 9814965
2,4-Pyrimidinediamine, 6-hexyl-5-phenyl-
CID 9881905
5-(3-Chlorophenyl)-6-(3-phenylpropyl)pyrimidine-2,4-diamine
CID 9974420

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine?
The IUPAC name of 5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine (CID 4993) is 5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine?
The canonical SMILES for 5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine is CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine?
The InChIKey is WKSAUQYGYAYLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17).
What are the key properties of 5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine?
5-(4-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-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine is sourced from PubChem (CID 4993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).