1-[(5-methoxypyrimidin-4-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

C12H16N4O4 — CID 122093648

IUPAC1-[(5-methoxypyrimidin-4-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCOc1cncnc1NC(=O)N1CCC(C)(C(=O)O)C1
InChIInChI=1S/C12H16N4O4/c1-12(10(17)18)3-4-16(6-12)11(19)15-9-8(20-2)5-13-7-14-9/h5,7H,3-4,6H2,1-2H3,(H,17,18)(H,13,14,15,19)
InChIKeyWMNOZCRUONZYNN-UHFFFAOYSA-N
MW280.28 g/mol
LogP0.81
Rot. Bonds3

About 1-[(5-methoxypyrimidin-4-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

1-[(5-methoxypyrimidin-4-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122093648) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is 1-[(5-methoxypyrimidin-4-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(5-methoxypyrimidin-4-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122093648
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Name1-[(5-methoxypyrimidin-4-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCOc1cncnc1NC(=O)N1CCC(C)(C(=O)O)C1
InChIInChI=1S/C12H16N4O4/c1-12(10(17)18)3-4-16(6-12)11(19)15-9-8(20-2)5-13-7-14-9/h5,7H,3-4,6H2,1-2H3,(H,17,18)(H,13,14,15,19)
InChIKeyWMNOZCRUONZYNN-UHFFFAOYSA-N
XLogP0.81
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-methoxypyrimidin-4-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(5-methoxypyrimidin-4-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 122093648) is 1-[(5-methoxypyrimidin-4-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(5-methoxypyrimidin-4-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(5-methoxypyrimidin-4-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is COc1cncnc1NC(=O)N1CCC(C)(C(=O)O)C1.
What is the InChIKey of 1-[(5-methoxypyrimidin-4-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is WMNOZCRUONZYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4/c1-12(10(17)18)3-4-16(6-12)11(19)15-9-8(20-2)5-13-7-14-9/h5,7H,3-4,6H2,1-2H3,(H,17,18)(H,13,14,15,19).
What are the key properties of 1-[(5-methoxypyrimidin-4-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[(5-methoxypyrimidin-4-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 280.28 g/mol, XLogP of 0.81, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methoxypyrimidin-4-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122093648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).