4-[4-[(5-amino-2-chloropyrimidin-4-yl)amino]phenoxy]butanoic acid

C14H15ClN4O3 — CID 123847132

IUPAC4-[4-[(5-amino-2-chloropyrimidin-4-yl)amino]phenoxy]butanoic acid
SMILESNc1cnc(Cl)nc1Nc1ccc(OCCCC(=O)O)cc1
InChIInChI=1S/C14H15ClN4O3/c15-14-17-8-11(16)13(19-14)18-9-3-5-10(6-4-9)22-7-1-2-12(20)21/h3-6,8H,1-2,7,16H2,(H,20,21)(H,17,18,19)
InChIKeyIYVRFKYTOAYFFS-UHFFFAOYSA-N
MW322.75 g/mol
LogP2.70
Rot. Bonds7

About 4-[4-[(5-amino-2-chloropyrimidin-4-yl)amino]phenoxy]butanoic acid

4-[4-[(5-amino-2-chloropyrimidin-4-yl)amino]phenoxy]butanoic acid (PubChem CID 123847132) has the molecular formula C14H15ClN4O3 and a molecular weight of 322.75 g/mol. Its IUPAC name is 4-[4-[(5-amino-2-chloropyrimidin-4-yl)amino]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-[(5-amino-2-chloropyrimidin-4-yl)amino]phenoxy]butanoic acid
PubChem CID123847132
Molecular FormulaC14H15ClN4O3
Molecular Weight322.75 g/mol
Exact Mass322.08
IUPAC Name4-[4-[(5-amino-2-chloropyrimidin-4-yl)amino]phenoxy]butanoic acid
SMILESNc1cnc(Cl)nc1Nc1ccc(OCCCC(=O)O)cc1
InChIInChI=1S/C14H15ClN4O3/c15-14-17-8-11(16)13(19-14)18-9-3-5-10(6-4-9)22-7-1-2-12(20)21/h3-6,8H,1-2,7,16H2,(H,20,21)(H,17,18,19)
InChIKeyIYVRFKYTOAYFFS-UHFFFAOYSA-N
XLogP2.70
TPSA110.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.75
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(5-amino-2-chloropyrimidin-4-yl)amino]benzoate
CID 177316720
4-(4-aminophenoxy)butanoic acid
CID 14451763
2,4-dichloro-5-nitropyrimidine;methyl 3-(4-aminophenoxy)propanoate;methyl 3-[4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenoxy]propanoate
CID 162140830
5-(4-anilinophenoxy)pentanoic acid
CID 43519556
tert-butyl N-[[4-[(5-amino-2-chloropyrimidin-4-yl)amino]phenyl]methyl]carbamate;ethane
CID 144742959
6-(4-aminophenoxy)hexanoic acid
CID 3028577
4-[4-[(4-chlorophenyl)carbamoyl]phenoxy]butanoic acid
CID 20984298
4-[4-[(Z)-2-(4-aminophenyl)ethenyl]phenoxy]butanoic acid
CID 69438444
ethane;4-(4-methylphenoxy)butanoic acid
CID 142364163
2-[(5-amino-2-chloropyrimidin-4-yl)amino]benzoic acid;hydrochloride
CID 140635040
5-amino-6-(4-ethoxyanilino)pyridine-2-carboxylic acid
CID 114404993
tert-butyl N-[3-(4-aminopyrazol-1-yl)propyl]carbamate;4-[4-(5-chlorotriazolo[4,5-d]pyrimidin-3-yl)phenoxy]butanoic acid;4-[4-[5-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]phenoxy]butanoic acid
CID 160878639

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-amino-2-chloropyrimidin-4-yl)amino]phenoxy]butanoic acid?
The IUPAC name of 4-[4-[(5-amino-2-chloropyrimidin-4-yl)amino]phenoxy]butanoic acid (CID 123847132) is 4-[4-[(5-amino-2-chloropyrimidin-4-yl)amino]phenoxy]butanoic acid.
What is the SMILES notation for 4-[4-[(5-amino-2-chloropyrimidin-4-yl)amino]phenoxy]butanoic acid?
The canonical SMILES for 4-[4-[(5-amino-2-chloropyrimidin-4-yl)amino]phenoxy]butanoic acid is Nc1cnc(Cl)nc1Nc1ccc(OCCCC(=O)O)cc1.
What is the InChIKey of 4-[4-[(5-amino-2-chloropyrimidin-4-yl)amino]phenoxy]butanoic acid?
The InChIKey is IYVRFKYTOAYFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O3/c15-14-17-8-11(16)13(19-14)18-9-3-5-10(6-4-9)22-7-1-2-12(20)21/h3-6,8H,1-2,7,16H2,(H,20,21)(H,17,18,19).
What are the key properties of 4-[4-[(5-amino-2-chloropyrimidin-4-yl)amino]phenoxy]butanoic acid?
4-[4-[(5-amino-2-chloropyrimidin-4-yl)amino]phenoxy]butanoic acid has a molecular weight of 322.75 g/mol, XLogP of 2.70, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5-amino-2-chloropyrimidin-4-yl)amino]phenoxy]butanoic acid is sourced from PubChem (CID 123847132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).