sodium 7-[4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)amino]phenoxy]heptanoate

C23H24N3NaO4 — CID 135525368

IUPACsodium 7-[4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)amino]phenoxy]heptanoate
SMILESO=C([O-])CCCCCCOc1ccc(Nc2nc(-c3ccccc3)cc(=O)[nH]2)cc1.[Na+]
InChIInChI=1S/C23H25N3O4.Na/c27-21-16-20(17-8-4-3-5-9-17)25-23(26-21)24-18-11-13-19(14-12-18)30-15-7-2-1-6-10-22(28)29;/h3-5,8-9,11-14,16H,1-2,6-7,10,15H2,(H,28,29)(H2,24,25,26,27);/q;+1/p-1
InChIKeyDOCPNCGCIGWVBS-UHFFFAOYSA-M
MW429.45 g/mol
LogP0.26
Rot. Bonds11

About sodium 7-[4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)amino]phenoxy]heptanoate

sodium 7-[4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)amino]phenoxy]heptanoate (PubChem CID 135525368) has the molecular formula C23H24N3NaO4 and a molecular weight of 429.45 g/mol. Its IUPAC name is sodium 7-[4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)amino]phenoxy]heptanoate.

Molecular Properties

Compound Namesodium 7-[4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)amino]phenoxy]heptanoate
PubChem CID135525368
Molecular FormulaC23H24N3NaO4
Molecular Weight429.45 g/mol
Exact Mass429.17
IUPAC Namesodium 7-[4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)amino]phenoxy]heptanoate
SMILESO=C([O-])CCCCCCOc1ccc(Nc2nc(-c3ccccc3)cc(=O)[nH]2)cc1.[Na+]
InChIInChI=1S/C23H25N3O4.Na/c27-21-16-20(17-8-4-3-5-9-17)25-23(26-21)24-18-11-13-19(14-12-18)30-15-7-2-1-6-10-22(28)29;/h3-5,8-9,11-14,16H,1-2,6-7,10,15H2,(H,28,29)(H2,24,25,26,27);/q;+1/p-1
InChIKeyDOCPNCGCIGWVBS-UHFFFAOYSA-M
XLogP0.26
TPSA107.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 50.26
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

2-(4-hydroxyanilino)-4-phenyl-1H-pyrimidin-6-one
CID 135460740
2-(4-ethoxyanilino)-4-(4-methoxyphenyl)-1H-pyrimidin-6-one
CID 135727215
7-[4-[[4-(carboxymethoxy)-6-phenylpyrimidin-2-yl]amino]phenoxy]heptanoic acid
CID 10367223
7-[4-[(4-phenyl-6-phenylmethoxypyrimidin-2-yl)amino]phenoxy]heptanoic acid
CID 10051576
2-anilino-4-(3-methoxyphenyl)-1H-pyrimidin-6-one
CID 135645510
2-(hydroxyamino)-4-phenyl-1H-pyrimidin-6-one
CID 135421720
N-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)acetamide
CID 135590630
2-[(2Z)-2-[2-(2-hexoxyphenyl)-2-oxoethylidene]hydrazinyl]-4-(4-methoxyphenyl)-1H-pyrimidin-6-one
CID 136788310
2-[(2E)-2-[(3-butoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one
CID 136733657
5-(4-anilinophenoxy)pentanoic acid
CID 43519556
2-[5-[6-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)naphthalen-2-yl]oxypentyl]propanedioic acid
CID 135973405
2-(1H-benzimidazol-2-ylamino)-4-phenyl-1H-pyrimidin-6-one
CID 135433872

Frequently Asked Questions

What is the IUPAC name of sodium 7-[4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)amino]phenoxy]heptanoate?
The IUPAC name of sodium 7-[4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)amino]phenoxy]heptanoate (CID 135525368) is sodium 7-[4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)amino]phenoxy]heptanoate.
What is the SMILES notation for sodium 7-[4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)amino]phenoxy]heptanoate?
The canonical SMILES for sodium 7-[4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)amino]phenoxy]heptanoate is O=C([O-])CCCCCCOc1ccc(Nc2nc(-c3ccccc3)cc(=O)[nH]2)cc1.[Na+].
What is the InChIKey of sodium 7-[4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)amino]phenoxy]heptanoate?
The InChIKey is DOCPNCGCIGWVBS-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H25N3O4.Na/c27-21-16-20(17-8-4-3-5-9-17)25-23(26-21)24-18-11-13-19(14-12-18)30-15-7-2-1-6-10-22(28)29;/h3-5,8-9,11-14,16H,1-2,6-7,10,15H2,(H,28,29)(H2,24,25,26,27);/q;+1/p-1.
What are the key properties of sodium 7-[4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)amino]phenoxy]heptanoate?
sodium 7-[4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)amino]phenoxy]heptanoate has a molecular weight of 429.45 g/mol, XLogP of 0.26, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 7-[4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)amino]phenoxy]heptanoate is sourced from PubChem (CID 135525368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).