2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3,4-dimethylphenyl)methoxy]pyrimidine-5-carboxylic acid

C19H21N3O3 — CID 144510427

IUPAC2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3,4-dimethylphenyl)methoxy]pyrimidine-5-carboxylic acid
SMILESCc1ccc(COc2nc(N3CC4CC4C3)ncc2C(=O)O)cc1C
InChIInChI=1S/C19H21N3O3/c1-11-3-4-13(5-12(11)2)10-25-17-16(18(23)24)7-20-19(21-17)22-8-14-6-15(14)9-22/h3-5,7,14-15H,6,8-10H2,1-2H3,(H,23,24)
InChIKeyKHYQNOZYUQLKND-UHFFFAOYSA-N
MW339.40 g/mol
LogP2.83
Rot. Bonds5

About 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3,4-dimethylphenyl)methoxy]pyrimidine-5-carboxylic acid

2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3,4-dimethylphenyl)methoxy]pyrimidine-5-carboxylic acid (PubChem CID 144510427) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3,4-dimethylphenyl)methoxy]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3,4-dimethylphenyl)methoxy]pyrimidine-5-carboxylic acid
PubChem CID144510427
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3,4-dimethylphenyl)methoxy]pyrimidine-5-carboxylic acid
SMILESCc1ccc(COc2nc(N3CC4CC4C3)ncc2C(=O)O)cc1C
InChIInChI=1S/C19H21N3O3/c1-11-3-4-13(5-12(11)2)10-25-17-16(18(23)24)7-20-19(21-17)22-8-14-6-15(14)9-22/h3-5,7,14-15H,6,8-10H2,1-2H3,(H,23,24)
InChIKeyKHYQNOZYUQLKND-UHFFFAOYSA-N
XLogP2.83
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3,4-dimethylphenyl)methoxy]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3,4-dimethylphenyl)methoxy]pyrimidine-5-carboxylic acid (CID 144510427) is 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3,4-dimethylphenyl)methoxy]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3,4-dimethylphenyl)methoxy]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3,4-dimethylphenyl)methoxy]pyrimidine-5-carboxylic acid is Cc1ccc(COc2nc(N3CC4CC4C3)ncc2C(=O)O)cc1C.
What is the InChIKey of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3,4-dimethylphenyl)methoxy]pyrimidine-5-carboxylic acid?
The InChIKey is KHYQNOZYUQLKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-11-3-4-13(5-12(11)2)10-25-17-16(18(23)24)7-20-19(21-17)22-8-14-6-15(14)9-22/h3-5,7,14-15H,6,8-10H2,1-2H3,(H,23,24).
What are the key properties of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3,4-dimethylphenyl)methoxy]pyrimidine-5-carboxylic acid?
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3,4-dimethylphenyl)methoxy]pyrimidine-5-carboxylic acid has a molecular weight of 339.40 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3,4-dimethylphenyl)methoxy]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 144510427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).