2-[(3-methylphenyl)methyl]-6-pyrrolidin-1-ylpyrimidine-4-carboxylic acid

C17H19N3O2 — CID 82170245

IUPAC2-[(3-methylphenyl)methyl]-6-pyrrolidin-1-ylpyrimidine-4-carboxylic acid
SMILESCc1cccc(Cc2nc(C(=O)O)cc(N3CCCC3)n2)c1
InChIInChI=1S/C17H19N3O2/c1-12-5-4-6-13(9-12)10-15-18-14(17(21)22)11-16(19-15)20-7-2-3-8-20/h4-6,9,11H,2-3,7-8,10H2,1H3,(H,21,22)
InChIKeyNRNMKTXGNKCXBV-UHFFFAOYSA-N
MW297.36 g/mol
LogP2.67
Rot. Bonds4

About 2-[(3-methylphenyl)methyl]-6-pyrrolidin-1-ylpyrimidine-4-carboxylic acid

2-[(3-methylphenyl)methyl]-6-pyrrolidin-1-ylpyrimidine-4-carboxylic acid (PubChem CID 82170245) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methyl]-6-pyrrolidin-1-ylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(3-methylphenyl)methyl]-6-pyrrolidin-1-ylpyrimidine-4-carboxylic acid
PubChem CID82170245
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name2-[(3-methylphenyl)methyl]-6-pyrrolidin-1-ylpyrimidine-4-carboxylic acid
SMILESCc1cccc(Cc2nc(C(=O)O)cc(N3CCCC3)n2)c1
InChIInChI=1S/C17H19N3O2/c1-12-5-4-6-13(9-12)10-15-18-14(17(21)22)11-16(19-15)20-7-2-3-8-20/h4-6,9,11H,2-3,7-8,10H2,1H3,(H,21,22)
InChIKeyNRNMKTXGNKCXBV-UHFFFAOYSA-N
XLogP2.67
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methyl]-6-pyrrolidin-1-ylpyrimidine-4-carboxylic acid?
The IUPAC name of 2-[(3-methylphenyl)methyl]-6-pyrrolidin-1-ylpyrimidine-4-carboxylic acid (CID 82170245) is 2-[(3-methylphenyl)methyl]-6-pyrrolidin-1-ylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[(3-methylphenyl)methyl]-6-pyrrolidin-1-ylpyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[(3-methylphenyl)methyl]-6-pyrrolidin-1-ylpyrimidine-4-carboxylic acid is Cc1cccc(Cc2nc(C(=O)O)cc(N3CCCC3)n2)c1.
What is the InChIKey of 2-[(3-methylphenyl)methyl]-6-pyrrolidin-1-ylpyrimidine-4-carboxylic acid?
The InChIKey is NRNMKTXGNKCXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2/c1-12-5-4-6-13(9-12)10-15-18-14(17(21)22)11-16(19-15)20-7-2-3-8-20/h4-6,9,11H,2-3,7-8,10H2,1H3,(H,21,22).
What are the key properties of 2-[(3-methylphenyl)methyl]-6-pyrrolidin-1-ylpyrimidine-4-carboxylic acid?
2-[(3-methylphenyl)methyl]-6-pyrrolidin-1-ylpyrimidine-4-carboxylic acid has a molecular weight of 297.36 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methyl]-6-pyrrolidin-1-ylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 82170245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).