5-[3-[4-(4-chlorophenyl)phenoxy]propoxy]-6-ethylpyrimidine-2,4-diamine

C21H23ClN4O2 — CID 12803793

IUPAC5-[3-[4-(4-chlorophenyl)phenoxy]propoxy]-6-ethylpyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1OCCCOc1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H23ClN4O2/c1-2-18-19(20(23)26-21(24)25-18)28-13-3-12-27-17-10-6-15(7-11-17)14-4-8-16(22)9-5-14/h4-11H,2-3,12-13H2,1H3,(H4,23,24,25,26)
InChIKeyGKXSXTNQPYMJEM-UHFFFAOYSA-N
MW398.89 g/mol
LogP4.37
Rot. Bonds8

About 5-[3-[4-(4-chlorophenyl)phenoxy]propoxy]-6-ethylpyrimidine-2,4-diamine

5-[3-[4-(4-chlorophenyl)phenoxy]propoxy]-6-ethylpyrimidine-2,4-diamine (PubChem CID 12803793) has the molecular formula C21H23ClN4O2 and a molecular weight of 398.89 g/mol. Its IUPAC name is 5-[3-[4-(4-chlorophenyl)phenoxy]propoxy]-6-ethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[3-[4-(4-chlorophenyl)phenoxy]propoxy]-6-ethylpyrimidine-2,4-diamine
PubChem CID12803793
Molecular FormulaC21H23ClN4O2
Molecular Weight398.89 g/mol
Exact Mass398.15
IUPAC Name5-[3-[4-(4-chlorophenyl)phenoxy]propoxy]-6-ethylpyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1OCCCOc1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H23ClN4O2/c1-2-18-19(20(23)26-21(24)25-18)28-13-3-12-27-17-10-6-15(7-11-17)14-4-8-16(22)9-5-14/h4-11H,2-3,12-13H2,1H3,(H4,23,24,25,26)
InChIKeyGKXSXTNQPYMJEM-UHFFFAOYSA-N
XLogP4.37
TPSA96.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-ethyl-5-[3-(4-phenylphenoxy)propoxy]pyrimidine-2,4-diamine
CID 177378760
ethyl 4-[4-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]benzoate
CID 177378762
5-(4-chlorophenyl)-4,6-diethylpyrimidin-2-amine
CID 25099412
4-[3-(4-chlorophenoxy)propyl]quinazolin-2-amine
CID 154004906
O-[3-(4-chlorophenoxy)propyl]hydroxylamine;hydrochloride
CID 23437061
(2S)-2-[[3-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]methyl]-3,3-difluoropropanoic acid
CID 155928413
3-[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]propanoic acid;hydrochloride
CID 68574770
1-chloro-4-[4-[4-(2-methoxyethoxy)phenyl]phenyl]benzene
CID 71108634
6-ethyl-5-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methoxy]pyrimidine-2,4-diamine
CID 126722657
5-[2-(4-chlorophenyl)ethoxy]-6-methylpyrimidine-2,4-diamine
CID 134104196
6-methyl-5-(4-phenoxybutoxy)pyrimidine-2,4-diamine;hydrate;hydrochloride
CID 44522577
3-(4-chlorophenoxy)propan-1-amine;hydrochloride
CID 53439626

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(4-chlorophenyl)phenoxy]propoxy]-6-ethylpyrimidine-2,4-diamine?
The IUPAC name of 5-[3-[4-(4-chlorophenyl)phenoxy]propoxy]-6-ethylpyrimidine-2,4-diamine (CID 12803793) is 5-[3-[4-(4-chlorophenyl)phenoxy]propoxy]-6-ethylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-[3-[4-(4-chlorophenyl)phenoxy]propoxy]-6-ethylpyrimidine-2,4-diamine?
The canonical SMILES for 5-[3-[4-(4-chlorophenyl)phenoxy]propoxy]-6-ethylpyrimidine-2,4-diamine is CCc1nc(N)nc(N)c1OCCCOc1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 5-[3-[4-(4-chlorophenyl)phenoxy]propoxy]-6-ethylpyrimidine-2,4-diamine?
The InChIKey is GKXSXTNQPYMJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2/c1-2-18-19(20(23)26-21(24)25-18)28-13-3-12-27-17-10-6-15(7-11-17)14-4-8-16(22)9-5-14/h4-11H,2-3,12-13H2,1H3,(H4,23,24,25,26).
What are the key properties of 5-[3-[4-(4-chlorophenyl)phenoxy]propoxy]-6-ethylpyrimidine-2,4-diamine?
5-[3-[4-(4-chlorophenyl)phenoxy]propoxy]-6-ethylpyrimidine-2,4-diamine has a molecular weight of 398.89 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(4-chlorophenyl)phenoxy]propoxy]-6-ethylpyrimidine-2,4-diamine is sourced from PubChem (CID 12803793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).