ethyl 4-[2-[2-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]ethyl]phenoxy]butanoate;hydrochloride

C24H28Cl2N4O3 — CID 155517476

IUPACethyl 4-[2-[2-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]ethyl]phenoxy]butanoate;hydrochloride
SMILESCCOC(=O)CCCOc1ccccc1CCc1nc(N)nc(N)c1-c1cccc(Cl)c1.Cl
InChIInChI=1S/C24H27ClN4O3.ClH/c1-2-31-21(30)11-6-14-32-20-10-4-3-7-16(20)12-13-19-22(23(26)29-24(27)28-19)17-8-5-9-18(25)15-17;/h3-5,7-10,15H,2,6,11-14H2,1H3,(H4,26,27,28,29);1H
InChIKeyWSKHMYHTHLVWKT-UHFFFAOYSA-N
MW491.42 g/mol
LogP4.89
Rot. Bonds10

About ethyl 4-[2-[2-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]ethyl]phenoxy]butanoate;hydrochloride

ethyl 4-[2-[2-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]ethyl]phenoxy]butanoate;hydrochloride (PubChem CID 155517476) has the molecular formula C24H28Cl2N4O3 and a molecular weight of 491.42 g/mol. Its IUPAC name is ethyl 4-[2-[2-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]ethyl]phenoxy]butanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-[2-[2-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]ethyl]phenoxy]butanoate;hydrochloride
PubChem CID155517476
Molecular FormulaC24H28Cl2N4O3
Molecular Weight491.42 g/mol
Exact Mass490.15
IUPAC Nameethyl 4-[2-[2-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]ethyl]phenoxy]butanoate;hydrochloride
SMILESCCOC(=O)CCCOc1ccccc1CCc1nc(N)nc(N)c1-c1cccc(Cl)c1.Cl
InChIInChI=1S/C24H27ClN4O3.ClH/c1-2-31-21(30)11-6-14-32-20-10-4-3-7-16(20)12-13-19-22(23(26)29-24(27)28-19)17-8-5-9-18(25)15-17;/h3-5,7-10,15H,2,6,11-14H2,1H3,(H4,26,27,28,29);1H
InChIKeyWSKHMYHTHLVWKT-UHFFFAOYSA-N
XLogP4.89
TPSA113.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.42
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[2-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]ethyl]phenoxy]butanoate;hydrochloride?
The IUPAC name of ethyl 4-[2-[2-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]ethyl]phenoxy]butanoate;hydrochloride (CID 155517476) is ethyl 4-[2-[2-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]ethyl]phenoxy]butanoate;hydrochloride.
What is the SMILES notation for ethyl 4-[2-[2-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]ethyl]phenoxy]butanoate;hydrochloride?
The canonical SMILES for ethyl 4-[2-[2-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]ethyl]phenoxy]butanoate;hydrochloride is CCOC(=O)CCCOc1ccccc1CCc1nc(N)nc(N)c1-c1cccc(Cl)c1.Cl.
What is the InChIKey of ethyl 4-[2-[2-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]ethyl]phenoxy]butanoate;hydrochloride?
The InChIKey is WSKHMYHTHLVWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O3.ClH/c1-2-31-21(30)11-6-14-32-20-10-4-3-7-16(20)12-13-19-22(23(26)29-24(27)28-19)17-8-5-9-18(25)15-17;/h3-5,7-10,15H,2,6,11-14H2,1H3,(H4,26,27,28,29);1H.
What are the key properties of ethyl 4-[2-[2-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]ethyl]phenoxy]butanoate;hydrochloride?
ethyl 4-[2-[2-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]ethyl]phenoxy]butanoate;hydrochloride has a molecular weight of 491.42 g/mol, XLogP of 4.89, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[2-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]ethyl]phenoxy]butanoate;hydrochloride is sourced from PubChem (CID 155517476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).