1-[[6-(2-methoxyphenyl)pyrimidin-4-yl]carbamoyl]pyrrolidine-2-carboxylic acid

C17H18N4O4 — CID 59509102

IUPAC1-[[6-(2-methoxyphenyl)pyrimidin-4-yl]carbamoyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccccc1-c1cc(NC(=O)N2CCCC2C(=O)O)ncn1
InChIInChI=1S/C17H18N4O4/c1-25-14-7-3-2-5-11(14)12-9-15(19-10-18-12)20-17(24)21-8-4-6-13(21)16(22)23/h2-3,5,7,9-10,13H,4,6,8H2,1H3,(H,22,23)(H,18,19,20,24)
InChIKeyWSHJAOCYSZXZBB-UHFFFAOYSA-N
MW342.36 g/mol
LogP2.23
Rot. Bonds4

About 1-[[6-(2-methoxyphenyl)pyrimidin-4-yl]carbamoyl]pyrrolidine-2-carboxylic acid

1-[[6-(2-methoxyphenyl)pyrimidin-4-yl]carbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 59509102) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is 1-[[6-(2-methoxyphenyl)pyrimidin-4-yl]carbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[[6-(2-methoxyphenyl)pyrimidin-4-yl]carbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID59509102
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Name1-[[6-(2-methoxyphenyl)pyrimidin-4-yl]carbamoyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccccc1-c1cc(NC(=O)N2CCCC2C(=O)O)ncn1
InChIInChI=1S/C17H18N4O4/c1-25-14-7-3-2-5-11(14)12-9-15(19-10-18-12)20-17(24)21-8-4-6-13(21)16(22)23/h2-3,5,7,9-10,13H,4,6,8H2,1H3,(H,22,23)(H,18,19,20,24)
InChIKeyWSHJAOCYSZXZBB-UHFFFAOYSA-N
XLogP2.23
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-(2-methoxyphenyl)pyrimidin-4-yl]carbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[[6-(2-methoxyphenyl)pyrimidin-4-yl]carbamoyl]pyrrolidine-2-carboxylic acid (CID 59509102) is 1-[[6-(2-methoxyphenyl)pyrimidin-4-yl]carbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[[6-(2-methoxyphenyl)pyrimidin-4-yl]carbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[[6-(2-methoxyphenyl)pyrimidin-4-yl]carbamoyl]pyrrolidine-2-carboxylic acid is COc1ccccc1-c1cc(NC(=O)N2CCCC2C(=O)O)ncn1.
What is the InChIKey of 1-[[6-(2-methoxyphenyl)pyrimidin-4-yl]carbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is WSHJAOCYSZXZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4/c1-25-14-7-3-2-5-11(14)12-9-15(19-10-18-12)20-17(24)21-8-4-6-13(21)16(22)23/h2-3,5,7,9-10,13H,4,6,8H2,1H3,(H,22,23)(H,18,19,20,24).
What are the key properties of 1-[[6-(2-methoxyphenyl)pyrimidin-4-yl]carbamoyl]pyrrolidine-2-carboxylic acid?
1-[[6-(2-methoxyphenyl)pyrimidin-4-yl]carbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 342.36 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(2-methoxyphenyl)pyrimidin-4-yl]carbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 59509102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).