2-[(1-methylpyrrolidin-3-yl)methylamino]pyrimidine-4-carboxylic acid

C11H16N4O2 — CID 107553329

IUPAC2-[(1-methylpyrrolidin-3-yl)methylamino]pyrimidine-4-carboxylic acid
SMILESCN1CCC(CNc2nccc(C(=O)O)n2)C1
InChIInChI=1S/C11H16N4O2/c1-15-5-3-8(7-15)6-13-11-12-4-2-9(14-11)10(16)17/h2,4,8H,3,5-7H2,1H3,(H,16,17)(H,12,13,14)
InChIKeyNBPQAEKKZSHRBV-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.54
Rot. Bonds4

About 2-[(1-methylpyrrolidin-3-yl)methylamino]pyrimidine-4-carboxylic acid

2-[(1-methylpyrrolidin-3-yl)methylamino]pyrimidine-4-carboxylic acid (PubChem CID 107553329) has the molecular formula C11H16N4O2 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-[(1-methylpyrrolidin-3-yl)methylamino]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(1-methylpyrrolidin-3-yl)methylamino]pyrimidine-4-carboxylic acid
PubChem CID107553329
Molecular FormulaC11H16N4O2
Molecular Weight236.27 g/mol
Exact Mass236.13
IUPAC Name2-[(1-methylpyrrolidin-3-yl)methylamino]pyrimidine-4-carboxylic acid
SMILESCN1CCC(CNc2nccc(C(=O)O)n2)C1
InChIInChI=1S/C11H16N4O2/c1-15-5-3-8(7-15)6-13-11-12-4-2-9(14-11)10(16)17/h2,4,8H,3,5-7H2,1H3,(H,16,17)(H,12,13,14)
InChIKeyNBPQAEKKZSHRBV-UHFFFAOYSA-N
XLogP0.54
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylpyrrolidin-3-yl)methylamino]pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[(1-methylpyrrolidin-3-yl)methylamino]pyrimidine-4-carboxylic acid (CID 107553329) is 2-[(1-methylpyrrolidin-3-yl)methylamino]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[(1-methylpyrrolidin-3-yl)methylamino]pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[(1-methylpyrrolidin-3-yl)methylamino]pyrimidine-4-carboxylic acid is CN1CCC(CNc2nccc(C(=O)O)n2)C1.
What is the InChIKey of 2-[(1-methylpyrrolidin-3-yl)methylamino]pyrimidine-4-carboxylic acid?
The InChIKey is NBPQAEKKZSHRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2/c1-15-5-3-8(7-15)6-13-11-12-4-2-9(14-11)10(16)17/h2,4,8H,3,5-7H2,1H3,(H,16,17)(H,12,13,14).
What are the key properties of 2-[(1-methylpyrrolidin-3-yl)methylamino]pyrimidine-4-carboxylic acid?
2-[(1-methylpyrrolidin-3-yl)methylamino]pyrimidine-4-carboxylic acid has a molecular weight of 236.27 g/mol, XLogP of 0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylpyrrolidin-3-yl)methylamino]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 107553329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).