6-chloro-5-[[2-[3-[1-(hydroxymethyl)cyclobutyl]propanoyl]phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C26H25ClN4O4 — CID 58448302

IUPAC6-chloro-5-[[2-[3-[1-(hydroxymethyl)cyclobutyl]propanoyl]phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=C(CCC1(CO)CCC1)c1ccccc1OCc1nc2nc(-c3ccccc3)[nH]n2c(=O)c1Cl
InChIInChI=1S/C26H25ClN4O4/c27-22-19(28-25-29-23(30-31(25)24(22)34)17-7-2-1-3-8-17)15-35-21-10-5-4-9-18(21)20(33)11-14-26(16-32)12-6-13-26/h1-5,7-10,32H,6,11-16H2,(H,28,29,30)
InChIKeyGMUNXEGCSLYGAB-UHFFFAOYSA-N
MW492.96 g/mol
LogP4.44
Rot. Bonds9

About 6-chloro-5-[[2-[3-[1-(hydroxymethyl)cyclobutyl]propanoyl]phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

6-chloro-5-[[2-[3-[1-(hydroxymethyl)cyclobutyl]propanoyl]phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 58448302) has the molecular formula C26H25ClN4O4 and a molecular weight of 492.96 g/mol. Its IUPAC name is 6-chloro-5-[[2-[3-[1-(hydroxymethyl)cyclobutyl]propanoyl]phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-chloro-5-[[2-[3-[1-(hydroxymethyl)cyclobutyl]propanoyl]phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID58448302
Molecular FormulaC26H25ClN4O4
Molecular Weight492.96 g/mol
Exact Mass492.16
IUPAC Name6-chloro-5-[[2-[3-[1-(hydroxymethyl)cyclobutyl]propanoyl]phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=C(CCC1(CO)CCC1)c1ccccc1OCc1nc2nc(-c3ccccc3)[nH]n2c(=O)c1Cl
InChIInChI=1S/C26H25ClN4O4/c27-22-19(28-25-29-23(30-31(25)24(22)34)17-7-2-1-3-8-17)15-35-21-10-5-4-9-18(21)20(33)11-14-26(16-32)12-6-13-26/h1-5,7-10,32H,6,11-16H2,(H,28,29,30)
InChIKeyGMUNXEGCSLYGAB-UHFFFAOYSA-N
XLogP4.44
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.96
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-chloro-5-[[2-(4-cyclopropylbutanoyl)phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 58447960
5-[[2-[3-(1-ethylcyclobutyl)propanoyl]phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 58448324
2-[(6-chloro-2-cyclohexa-1,5-dien-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]-N-[[1-(hydroxymethyl)cyclopentyl]methyl]benzamide
CID 70890430
N-[[1-(hydroxymethyl)cyclopentyl]methyl]-2-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]benzamide
CID 58448041
N-(cyclobutylmethyl)-2-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]benzamide;5-[[2-[3-(1-ethylcyclobutyl)propanoyl]phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;N-[[1-(hydroxymethyl)cyclopentyl]methyl]-2-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]benzamide;5-[[2-[2-(1-methylpyrazol-3-yl)acetyl]phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 157330733
5-[[1-[3-[4-(hydroxymethyl)oxan-4-yl]propanoyl]cyclohexyl]oxymethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 58447972
6-chloro-2-phenyl-5-[[5-(trifluoromethyl)thiophen-3-yl]oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 58447986
5-[[2-[2-(2-methylpyrazol-3-yl)acetyl]phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 58448209
1-methyl-N-[2-methyl-6-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]phenyl]cyclopropane-1-carboxamide
CID 58448149
2-chloro-N-[[1-(2-methoxyphenyl)cyclobutyl]methyl]-6-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]benzamide
CID 58448337
2-(5-methyl-7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetic acid
CID 53214297
N-benzyl-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide
CID 46209376

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-[[2-[3-[1-(hydroxymethyl)cyclobutyl]propanoyl]phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 6-chloro-5-[[2-[3-[1-(hydroxymethyl)cyclobutyl]propanoyl]phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 58448302) is 6-chloro-5-[[2-[3-[1-(hydroxymethyl)cyclobutyl]propanoyl]phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 6-chloro-5-[[2-[3-[1-(hydroxymethyl)cyclobutyl]propanoyl]phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 6-chloro-5-[[2-[3-[1-(hydroxymethyl)cyclobutyl]propanoyl]phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is O=C(CCC1(CO)CCC1)c1ccccc1OCc1nc2nc(-c3ccccc3)[nH]n2c(=O)c1Cl.
What is the InChIKey of 6-chloro-5-[[2-[3-[1-(hydroxymethyl)cyclobutyl]propanoyl]phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is GMUNXEGCSLYGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O4/c27-22-19(28-25-29-23(30-31(25)24(22)34)17-7-2-1-3-8-17)15-35-21-10-5-4-9-18(21)20(33)11-14-26(16-32)12-6-13-26/h1-5,7-10,32H,6,11-16H2,(H,28,29,30).
What are the key properties of 6-chloro-5-[[2-[3-[1-(hydroxymethyl)cyclobutyl]propanoyl]phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
6-chloro-5-[[2-[3-[1-(hydroxymethyl)cyclobutyl]propanoyl]phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 492.96 g/mol, XLogP of 4.44, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-[[2-[3-[1-(hydroxymethyl)cyclobutyl]propanoyl]phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 58448302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).