2-[2-[4-(2-hydroxypropan-2-yl)phenyl]-5-methyl-7-oxo-6-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetic acid

C20H24N4O4 — CID 178132348

IUPAC2-[2-[4-(2-hydroxypropan-2-yl)phenyl]-5-methyl-7-oxo-6-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetic acid
SMILESCc1c(C(C)C)c(=O)n2nc(-c3ccc(C(C)(C)O)cc3)nc2n1CC(=O)O
InChIInChI=1S/C20H24N4O4/c1-11(2)16-12(3)23(10-15(25)26)19-21-17(22-24(19)18(16)27)13-6-8-14(9-7-13)20(4,5)28/h6-9,11,28H,10H2,1-5H3,(H,25,26)
InChIKeyRXZPZQRODSCZKH-UHFFFAOYSA-N
MW384.44 g/mol
LogP2.30
Rot. Bonds5

About 2-[2-[4-(2-hydroxypropan-2-yl)phenyl]-5-methyl-7-oxo-6-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetic acid

2-[2-[4-(2-hydroxypropan-2-yl)phenyl]-5-methyl-7-oxo-6-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetic acid (PubChem CID 178132348) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is 2-[2-[4-(2-hydroxypropan-2-yl)phenyl]-5-methyl-7-oxo-6-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-(2-hydroxypropan-2-yl)phenyl]-5-methyl-7-oxo-6-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetic acid
PubChem CID178132348
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC Name2-[2-[4-(2-hydroxypropan-2-yl)phenyl]-5-methyl-7-oxo-6-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetic acid
SMILESCc1c(C(C)C)c(=O)n2nc(-c3ccc(C(C)(C)O)cc3)nc2n1CC(=O)O
InChIInChI=1S/C20H24N4O4/c1-11(2)16-12(3)23(10-15(25)26)19-21-17(22-24(19)18(16)27)13-6-8-14(9-7-13)20(4,5)28/h6-9,11,28H,10H2,1-5H3,(H,25,26)
InChIKeyRXZPZQRODSCZKH-UHFFFAOYSA-N
XLogP2.30
TPSA109.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2-hydroxypropan-2-yl)phenyl]-5-methyl-7-oxo-6-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetic acid?
The IUPAC name of 2-[2-[4-(2-hydroxypropan-2-yl)phenyl]-5-methyl-7-oxo-6-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetic acid (CID 178132348) is 2-[2-[4-(2-hydroxypropan-2-yl)phenyl]-5-methyl-7-oxo-6-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[4-(2-hydroxypropan-2-yl)phenyl]-5-methyl-7-oxo-6-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetic acid?
The canonical SMILES for 2-[2-[4-(2-hydroxypropan-2-yl)phenyl]-5-methyl-7-oxo-6-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetic acid is Cc1c(C(C)C)c(=O)n2nc(-c3ccc(C(C)(C)O)cc3)nc2n1CC(=O)O.
What is the InChIKey of 2-[2-[4-(2-hydroxypropan-2-yl)phenyl]-5-methyl-7-oxo-6-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetic acid?
The InChIKey is RXZPZQRODSCZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4/c1-11(2)16-12(3)23(10-15(25)26)19-21-17(22-24(19)18(16)27)13-6-8-14(9-7-13)20(4,5)28/h6-9,11,28H,10H2,1-5H3,(H,25,26).
What are the key properties of 2-[2-[4-(2-hydroxypropan-2-yl)phenyl]-5-methyl-7-oxo-6-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetic acid?
2-[2-[4-(2-hydroxypropan-2-yl)phenyl]-5-methyl-7-oxo-6-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetic acid has a molecular weight of 384.44 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2-hydroxypropan-2-yl)phenyl]-5-methyl-7-oxo-6-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetic acid is sourced from PubChem (CID 178132348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).