1-[4-(oxan-3-ylamino)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid

C14H20N4O3 — CID 122048445

IUPAC1-[4-(oxan-3-ylamino)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(c2nccc(NC3CCCOC3)n2)C1
InChIInChI=1S/C14H20N4O3/c19-13(20)10-4-6-18(8-10)14-15-5-3-12(17-14)16-11-2-1-7-21-9-11/h3,5,10-11H,1-2,4,6-9H2,(H,19,20)(H,15,16,17)
InChIKeyAQWHGSWFPDRNCN-UHFFFAOYSA-N
MW292.34 g/mol
LogP0.98
Rot. Bonds4

About 1-[4-(oxan-3-ylamino)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid

1-[4-(oxan-3-ylamino)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid (PubChem CID 122048445) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is 1-[4-(oxan-3-ylamino)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(oxan-3-ylamino)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid
PubChem CID122048445
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Name1-[4-(oxan-3-ylamino)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(c2nccc(NC3CCCOC3)n2)C1
InChIInChI=1S/C14H20N4O3/c19-13(20)10-4-6-18(8-10)14-15-5-3-12(17-14)16-11-2-1-7-21-9-11/h3,5,10-11H,1-2,4,6-9H2,(H,19,20)(H,15,16,17)
InChIKeyAQWHGSWFPDRNCN-UHFFFAOYSA-N
XLogP0.98
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(oxan-3-ylamino)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[4-(oxan-3-ylamino)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid (CID 122048445) is 1-[4-(oxan-3-ylamino)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-(oxan-3-ylamino)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[4-(oxan-3-ylamino)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(c2nccc(NC3CCCOC3)n2)C1.
What is the InChIKey of 1-[4-(oxan-3-ylamino)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid?
The InChIKey is AQWHGSWFPDRNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3/c19-13(20)10-4-6-18(8-10)14-15-5-3-12(17-14)16-11-2-1-7-21-9-11/h3,5,10-11H,1-2,4,6-9H2,(H,19,20)(H,15,16,17).
What are the key properties of 1-[4-(oxan-3-ylamino)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid?
1-[4-(oxan-3-ylamino)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 292.34 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(oxan-3-ylamino)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122048445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).