2-[(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)methyl]pyrimidine-5-carboxylic acid

C20H24N2O3 — CID 167564481

IUPAC2-[(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)methyl]pyrimidine-5-carboxylic acid
SMILESCc1cc2c(cc1Cc1ncc(C(=O)O)cn1)C(C)(C)COC2(C)C
InChIInChI=1S/C20H24N2O3/c1-12-6-16-15(19(2,3)11-25-20(16,4)5)7-13(12)8-17-21-9-14(10-22-17)18(23)24/h6-7,9-10H,8,11H2,1-5H3,(H,23,24)
InChIKeyOSIJFYSVGOPKEZ-UHFFFAOYSA-N
MW340.42 g/mol
LogP3.62
Rot. Bonds3

About 2-[(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)methyl]pyrimidine-5-carboxylic acid

2-[(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)methyl]pyrimidine-5-carboxylic acid (PubChem CID 167564481) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is 2-[(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)methyl]pyrimidine-5-carboxylic acid
PubChem CID167564481
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name2-[(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)methyl]pyrimidine-5-carboxylic acid
SMILESCc1cc2c(cc1Cc1ncc(C(=O)O)cn1)C(C)(C)COC2(C)C
InChIInChI=1S/C20H24N2O3/c1-12-6-16-15(19(2,3)11-25-20(16,4)5)7-13(12)8-17-21-9-14(10-22-17)18(23)24/h6-7,9-10H,8,11H2,1-5H3,(H,23,24)
InChIKeyOSIJFYSVGOPKEZ-UHFFFAOYSA-N
XLogP3.62
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)methyl]pyrimidine-5-carboxylic acid (CID 167564481) is 2-[(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)methyl]pyrimidine-5-carboxylic acid is Cc1cc2c(cc1Cc1ncc(C(=O)O)cn1)C(C)(C)COC2(C)C.
What is the InChIKey of 2-[(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)methyl]pyrimidine-5-carboxylic acid?
The InChIKey is OSIJFYSVGOPKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-12-6-16-15(19(2,3)11-25-20(16,4)5)7-13(12)8-17-21-9-14(10-22-17)18(23)24/h6-7,9-10H,8,11H2,1-5H3,(H,23,24).
What are the key properties of 2-[(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)methyl]pyrimidine-5-carboxylic acid?
2-[(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)methyl]pyrimidine-5-carboxylic acid has a molecular weight of 340.42 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 167564481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).