2-[[4-(oxan-3-ylamino)pyrimidin-2-yl]amino]acetic acid

C11H16N4O3 — CID 122047247

IUPAC2-[[4-(oxan-3-ylamino)pyrimidin-2-yl]amino]acetic acid
SMILESO=C(O)CNc1nccc(NC2CCCOC2)n1
InChIInChI=1S/C11H16N4O3/c16-10(17)6-13-11-12-4-3-9(15-11)14-8-2-1-5-18-7-8/h3-4,8H,1-2,5-7H2,(H,16,17)(H2,12,13,14,15)
InChIKeyDKHYJLAWZHDYKB-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.56
Rot. Bonds5

About 2-[[4-(oxan-3-ylamino)pyrimidin-2-yl]amino]acetic acid

2-[[4-(oxan-3-ylamino)pyrimidin-2-yl]amino]acetic acid (PubChem CID 122047247) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-[[4-(oxan-3-ylamino)pyrimidin-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-(oxan-3-ylamino)pyrimidin-2-yl]amino]acetic acid
PubChem CID122047247
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name2-[[4-(oxan-3-ylamino)pyrimidin-2-yl]amino]acetic acid
SMILESO=C(O)CNc1nccc(NC2CCCOC2)n1
InChIInChI=1S/C11H16N4O3/c16-10(17)6-13-11-12-4-3-9(15-11)14-8-2-1-5-18-7-8/h3-4,8H,1-2,5-7H2,(H,16,17)(H2,12,13,14,15)
InChIKeyDKHYJLAWZHDYKB-UHFFFAOYSA-N
XLogP0.56
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(oxan-3-ylamino)pyrimidin-2-yl]amino]acetic acid?
The IUPAC name of 2-[[4-(oxan-3-ylamino)pyrimidin-2-yl]amino]acetic acid (CID 122047247) is 2-[[4-(oxan-3-ylamino)pyrimidin-2-yl]amino]acetic acid.
What is the SMILES notation for 2-[[4-(oxan-3-ylamino)pyrimidin-2-yl]amino]acetic acid?
The canonical SMILES for 2-[[4-(oxan-3-ylamino)pyrimidin-2-yl]amino]acetic acid is O=C(O)CNc1nccc(NC2CCCOC2)n1.
What is the InChIKey of 2-[[4-(oxan-3-ylamino)pyrimidin-2-yl]amino]acetic acid?
The InChIKey is DKHYJLAWZHDYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3/c16-10(17)6-13-11-12-4-3-9(15-11)14-8-2-1-5-18-7-8/h3-4,8H,1-2,5-7H2,(H,16,17)(H2,12,13,14,15).
What are the key properties of 2-[[4-(oxan-3-ylamino)pyrimidin-2-yl]amino]acetic acid?
2-[[4-(oxan-3-ylamino)pyrimidin-2-yl]amino]acetic acid has a molecular weight of 252.27 g/mol, XLogP of 0.56, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(oxan-3-ylamino)pyrimidin-2-yl]amino]acetic acid is sourced from PubChem (CID 122047247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).