2-[3-[4-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]butoxy]phenoxy]acetic acid;hydrochloride

C22H24Cl2N4O4 — CID 155518935

IUPAC2-[3-[4-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]butoxy]phenoxy]acetic acid;hydrochloride
SMILESCl.Nc1nc(N)c(-c2cccc(Cl)c2)c(CCCCOc2cccc(OCC(=O)O)c2)n1
InChIInChI=1S/C22H23ClN4O4.ClH/c23-15-6-3-5-14(11-15)20-18(26-22(25)27-21(20)24)9-1-2-10-30-16-7-4-8-17(12-16)31-13-19(28)29;/h3-8,11-12H,1-2,9-10,13H2,(H,28,29)(H4,24,25,26,27);1H
InChIKeyMIVSNYLNKVLZGC-UHFFFAOYSA-N
MW479.36 g/mol
LogP4.25
Rot. Bonds10

About 2-[3-[4-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]butoxy]phenoxy]acetic acid;hydrochloride

2-[3-[4-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]butoxy]phenoxy]acetic acid;hydrochloride (PubChem CID 155518935) has the molecular formula C22H24Cl2N4O4 and a molecular weight of 479.36 g/mol. Its IUPAC name is 2-[3-[4-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]butoxy]phenoxy]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[3-[4-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]butoxy]phenoxy]acetic acid;hydrochloride
PubChem CID155518935
Molecular FormulaC22H24Cl2N4O4
Molecular Weight479.36 g/mol
Exact Mass478.12
IUPAC Name2-[3-[4-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]butoxy]phenoxy]acetic acid;hydrochloride
SMILESCl.Nc1nc(N)c(-c2cccc(Cl)c2)c(CCCCOc2cccc(OCC(=O)O)c2)n1
InChIInChI=1S/C22H23ClN4O4.ClH/c23-15-6-3-5-14(11-15)20-18(26-22(25)27-21(20)24)9-1-2-10-30-16-7-4-8-17(12-16)31-13-19(28)29;/h3-8,11-12H,1-2,9-10,13H2,(H,28,29)(H4,24,25,26,27);1H
InChIKeyMIVSNYLNKVLZGC-UHFFFAOYSA-N
XLogP4.25
TPSA133.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.36
LogP ≤ 54.25
H-Bond Donors ≤ 53
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 2-[3-[4-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]butoxy]phenoxy]acetic acid;hydrochloride?
The IUPAC name of 2-[3-[4-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]butoxy]phenoxy]acetic acid;hydrochloride (CID 155518935) is 2-[3-[4-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]butoxy]phenoxy]acetic acid;hydrochloride.
What is the SMILES notation for 2-[3-[4-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]butoxy]phenoxy]acetic acid;hydrochloride?
The canonical SMILES for 2-[3-[4-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]butoxy]phenoxy]acetic acid;hydrochloride is Cl.Nc1nc(N)c(-c2cccc(Cl)c2)c(CCCCOc2cccc(OCC(=O)O)c2)n1.
What is the InChIKey of 2-[3-[4-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]butoxy]phenoxy]acetic acid;hydrochloride?
The InChIKey is MIVSNYLNKVLZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O4.ClH/c23-15-6-3-5-14(11-15)20-18(26-22(25)27-21(20)24)9-1-2-10-30-16-7-4-8-17(12-16)31-13-19(28)29;/h3-8,11-12H,1-2,9-10,13H2,(H,28,29)(H4,24,25,26,27);1H.
What are the key properties of 2-[3-[4-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]butoxy]phenoxy]acetic acid;hydrochloride?
2-[3-[4-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]butoxy]phenoxy]acetic acid;hydrochloride has a molecular weight of 479.36 g/mol, XLogP of 4.25, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]butoxy]phenoxy]acetic acid;hydrochloride is sourced from PubChem (CID 155518935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).