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

C21H22Cl2N4O4 — CID 155567948

IUPAC2-[3-[3-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]propoxy]phenoxy]acetic acid;hydrochloride
SMILESCl.Nc1nc(N)c(-c2cccc(Cl)c2)c(CCCOc2cccc(OCC(=O)O)c2)n1
InChIInChI=1S/C21H21ClN4O4.ClH/c22-14-5-1-4-13(10-14)19-17(25-21(24)26-20(19)23)8-3-9-29-15-6-2-7-16(11-15)30-12-18(27)28;/h1-2,4-7,10-11H,3,8-9,12H2,(H,27,28)(H4,23,24,25,26);1H
InChIKeyIWYQOJYSTVYVOO-UHFFFAOYSA-N
MW465.34 g/mol
LogP3.86
Rot. Bonds9

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

2-[3-[3-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]propoxy]phenoxy]acetic acid;hydrochloride (PubChem CID 155567948) has the molecular formula C21H22Cl2N4O4 and a molecular weight of 465.34 g/mol. Its IUPAC name is 2-[3-[3-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]propoxy]phenoxy]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[3-[3-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]propoxy]phenoxy]acetic acid;hydrochloride
PubChem CID155567948
Molecular FormulaC21H22Cl2N4O4
Molecular Weight465.34 g/mol
Exact Mass464.10
IUPAC Name2-[3-[3-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]propoxy]phenoxy]acetic acid;hydrochloride
SMILESCl.Nc1nc(N)c(-c2cccc(Cl)c2)c(CCCOc2cccc(OCC(=O)O)c2)n1
InChIInChI=1S/C21H21ClN4O4.ClH/c22-14-5-1-4-13(10-14)19-17(25-21(24)26-20(19)23)8-3-9-29-15-6-2-7-16(11-15)30-12-18(27)28;/h1-2,4-7,10-11H,3,8-9,12H2,(H,27,28)(H4,23,24,25,26);1H
InChIKeyIWYQOJYSTVYVOO-UHFFFAOYSA-N
XLogP3.86
TPSA133.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.34
LogP ≤ 53.86
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-[3-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]propoxy]phenoxy]acetic acid;hydrochloride?
The IUPAC name of 2-[3-[3-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]propoxy]phenoxy]acetic acid;hydrochloride (CID 155567948) is 2-[3-[3-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]propoxy]phenoxy]acetic acid;hydrochloride.
What is the SMILES notation for 2-[3-[3-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]propoxy]phenoxy]acetic acid;hydrochloride?
The canonical SMILES for 2-[3-[3-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]propoxy]phenoxy]acetic acid;hydrochloride is Cl.Nc1nc(N)c(-c2cccc(Cl)c2)c(CCCOc2cccc(OCC(=O)O)c2)n1.
What is the InChIKey of 2-[3-[3-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]propoxy]phenoxy]acetic acid;hydrochloride?
The InChIKey is IWYQOJYSTVYVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O4.ClH/c22-14-5-1-4-13(10-14)19-17(25-21(24)26-20(19)23)8-3-9-29-15-6-2-7-16(11-15)30-12-18(27)28;/h1-2,4-7,10-11H,3,8-9,12H2,(H,27,28)(H4,23,24,25,26);1H.
What are the key properties of 2-[3-[3-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]propoxy]phenoxy]acetic acid;hydrochloride?
2-[3-[3-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]propoxy]phenoxy]acetic acid;hydrochloride has a molecular weight of 465.34 g/mol, XLogP of 3.86, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]propoxy]phenoxy]acetic acid;hydrochloride is sourced from PubChem (CID 155567948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).