2-[3-[4-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]phenyl]-2-oxoimidazol-1-yl]acetic acid

C18H15Cl2N5O5 — CID 121468281

IUPAC2-[3-[4-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]phenyl]-2-oxoimidazol-1-yl]acetic acid
SMILESO=C(O)Cn1ccn(-c2ccc(N(CCO)C(=O)c3c(Cl)ncnc3Cl)cc2)c1=O
InChIInChI=1S/C18H15Cl2N5O5/c19-15-14(16(20)22-10-21-15)17(29)24(7-8-26)11-1-3-12(4-2-11)25-6-5-23(18(25)30)9-13(27)28/h1-6,10,26H,7-9H2,(H,27,28)
InChIKeyBFZSGPGSYDWRAA-UHFFFAOYSA-N
MW452.25 g/mol
LogP1.46
Rot. Bonds7

About 2-[3-[4-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]phenyl]-2-oxoimidazol-1-yl]acetic acid

2-[3-[4-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]phenyl]-2-oxoimidazol-1-yl]acetic acid (PubChem CID 121468281) has the molecular formula C18H15Cl2N5O5 and a molecular weight of 452.25 g/mol. Its IUPAC name is 2-[3-[4-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]phenyl]-2-oxoimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]phenyl]-2-oxoimidazol-1-yl]acetic acid
PubChem CID121468281
Molecular FormulaC18H15Cl2N5O5
Molecular Weight452.25 g/mol
Exact Mass451.05
IUPAC Name2-[3-[4-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]phenyl]-2-oxoimidazol-1-yl]acetic acid
SMILESO=C(O)Cn1ccn(-c2ccc(N(CCO)C(=O)c3c(Cl)ncnc3Cl)cc2)c1=O
InChIInChI=1S/C18H15Cl2N5O5/c19-15-14(16(20)22-10-21-15)17(29)24(7-8-26)11-1-3-12(4-2-11)25-6-5-23(18(25)30)9-13(27)28/h1-6,10,26H,7-9H2,(H,27,28)
InChIKeyBFZSGPGSYDWRAA-UHFFFAOYSA-N
XLogP1.46
TPSA130.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.25
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]phenyl]-2-oxoimidazol-1-yl]acetic acid?
The IUPAC name of 2-[3-[4-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]phenyl]-2-oxoimidazol-1-yl]acetic acid (CID 121468281) is 2-[3-[4-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]phenyl]-2-oxoimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[4-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]phenyl]-2-oxoimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[4-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]phenyl]-2-oxoimidazol-1-yl]acetic acid is O=C(O)Cn1ccn(-c2ccc(N(CCO)C(=O)c3c(Cl)ncnc3Cl)cc2)c1=O.
What is the InChIKey of 2-[3-[4-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]phenyl]-2-oxoimidazol-1-yl]acetic acid?
The InChIKey is BFZSGPGSYDWRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N5O5/c19-15-14(16(20)22-10-21-15)17(29)24(7-8-26)11-1-3-12(4-2-11)25-6-5-23(18(25)30)9-13(27)28/h1-6,10,26H,7-9H2,(H,27,28).
What are the key properties of 2-[3-[4-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]phenyl]-2-oxoimidazol-1-yl]acetic acid?
2-[3-[4-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]phenyl]-2-oxoimidazol-1-yl]acetic acid has a molecular weight of 452.25 g/mol, XLogP of 1.46, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]phenyl]-2-oxoimidazol-1-yl]acetic acid is sourced from PubChem (CID 121468281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).