2-[4-methyl-6-oxo-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]acetic acid

C24H24N6O3 — CID 54500223

IUPAC2-[4-methyl-6-oxo-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]acetic acid
SMILESCCCc1nc(C)c(CC(=O)O)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C24H24N6O3/c1-3-6-21-25-15(2)20(13-22(31)32)24(33)30(21)14-16-9-11-17(12-10-16)18-7-4-5-8-19(18)23-26-28-29-27-23/h4-5,7-12H,3,6,13-14H2,1-2H3,(H,31,32)(H,26,27,28,29)
InChIKeyYBWXRBAMLMBEIU-UHFFFAOYSA-N
MW444.50 g/mol
LogP3.03
Rot. Bonds8

About 2-[4-methyl-6-oxo-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]acetic acid

2-[4-methyl-6-oxo-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]acetic acid (PubChem CID 54500223) has the molecular formula C24H24N6O3 and a molecular weight of 444.50 g/mol. Its IUPAC name is 2-[4-methyl-6-oxo-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-methyl-6-oxo-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]acetic acid
PubChem CID54500223
Molecular FormulaC24H24N6O3
Molecular Weight444.50 g/mol
Exact Mass444.19
IUPAC Name2-[4-methyl-6-oxo-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]acetic acid
SMILESCCCc1nc(C)c(CC(=O)O)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C24H24N6O3/c1-3-6-21-25-15(2)20(13-22(31)32)24(33)30(21)14-16-9-11-17(12-10-16)18-7-4-5-8-19(18)23-26-28-29-27-23/h4-5,7-12H,3,6,13-14H2,1-2H3,(H,31,32)(H,26,27,28,29)
InChIKeyYBWXRBAMLMBEIU-UHFFFAOYSA-N
XLogP3.03
TPSA126.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-6-oxo-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[4-methyl-6-oxo-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]acetic acid (CID 54500223) is 2-[4-methyl-6-oxo-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-methyl-6-oxo-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[4-methyl-6-oxo-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]acetic acid is CCCc1nc(C)c(CC(=O)O)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 2-[4-methyl-6-oxo-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]acetic acid?
The InChIKey is YBWXRBAMLMBEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O3/c1-3-6-21-25-15(2)20(13-22(31)32)24(33)30(21)14-16-9-11-17(12-10-16)18-7-4-5-8-19(18)23-26-28-29-27-23/h4-5,7-12H,3,6,13-14H2,1-2H3,(H,31,32)(H,26,27,28,29).
What are the key properties of 2-[4-methyl-6-oxo-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]acetic acid?
2-[4-methyl-6-oxo-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]acetic acid has a molecular weight of 444.50 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-6-oxo-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 54500223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).