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

C14H22N4O3 — CID 122051371

IUPAC2-[[4-(oxan-3-ylamino)pyrimidin-2-yl]-propylamino]acetic acid
SMILESCCCN(CC(=O)O)c1nccc(NC2CCCOC2)n1
InChIInChI=1S/C14H22N4O3/c1-2-7-18(9-13(19)20)14-15-6-5-12(17-14)16-11-4-3-8-21-10-11/h5-6,11H,2-4,7-10H2,1H3,(H,19,20)(H,15,16,17)
InChIKeyDJNFYVSFHLZARY-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.37
Rot. Bonds7

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

2-[[4-(oxan-3-ylamino)pyrimidin-2-yl]-propylamino]acetic acid (PubChem CID 122051371) has the molecular formula C14H22N4O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-[[4-(oxan-3-ylamino)pyrimidin-2-yl]-propylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-(oxan-3-ylamino)pyrimidin-2-yl]-propylamino]acetic acid
PubChem CID122051371
Molecular FormulaC14H22N4O3
Molecular Weight294.35 g/mol
Exact Mass294.17
IUPAC Name2-[[4-(oxan-3-ylamino)pyrimidin-2-yl]-propylamino]acetic acid
SMILESCCCN(CC(=O)O)c1nccc(NC2CCCOC2)n1
InChIInChI=1S/C14H22N4O3/c1-2-7-18(9-13(19)20)14-15-6-5-12(17-14)16-11-4-3-8-21-10-11/h5-6,11H,2-4,7-10H2,1H3,(H,19,20)(H,15,16,17)
InChIKeyDJNFYVSFHLZARY-UHFFFAOYSA-N
XLogP1.37
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[methyl-[4-(oxan-3-ylamino)pyrimidin-2-yl]amino]propanoic acid
CID 122048783
2-[[4-(oxan-3-ylamino)pyrimidin-2-yl]amino]acetic acid
CID 122047247
2-N-methyl-4-N-(oxan-3-yl)-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 129001291
2-N-methyl-4-N-[(3S)-oxan-3-yl]-2-N-(1,3-thiazol-4-ylmethyl)pyrimidine-2,4-diamine
CID 129342986
4-methyl-2-[[4-(oxan-3-ylamino)pyrimidin-2-yl]amino]pentanoic acid
CID 122062510
2-(oxan-3-ylamino)-6-propylpyridine-4-carboxylic acid
CID 113380266
1-[4-(oxan-3-ylamino)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid
CID 122048445
N-(oxan-3-yl)-2-(propylamino)pyridine-4-carboxamide
CID 63362128
2-[propyl(pyrimidin-2-yl)amino]acetic acid
CID 61008662
2-N-methyl-4-N-[(3R)-oxan-3-yl]-2-N-[(1R)-1-pyridin-2-ylethyl]pyrimidine-2,4-diamine
CID 129344216
[2-[[[4-(oxan-3-ylamino)pyrimidin-2-yl]amino]methyl]phenyl]methanol
CID 128996848
N-(oxan-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 115372562

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(oxan-3-ylamino)pyrimidin-2-yl]-propylamino]acetic acid?
The IUPAC name of 2-[[4-(oxan-3-ylamino)pyrimidin-2-yl]-propylamino]acetic acid (CID 122051371) is 2-[[4-(oxan-3-ylamino)pyrimidin-2-yl]-propylamino]acetic acid.
What is the SMILES notation for 2-[[4-(oxan-3-ylamino)pyrimidin-2-yl]-propylamino]acetic acid?
The canonical SMILES for 2-[[4-(oxan-3-ylamino)pyrimidin-2-yl]-propylamino]acetic acid is CCCN(CC(=O)O)c1nccc(NC2CCCOC2)n1.
What is the InChIKey of 2-[[4-(oxan-3-ylamino)pyrimidin-2-yl]-propylamino]acetic acid?
The InChIKey is DJNFYVSFHLZARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-2-7-18(9-13(19)20)14-15-6-5-12(17-14)16-11-4-3-8-21-10-11/h5-6,11H,2-4,7-10H2,1H3,(H,19,20)(H,15,16,17).
What are the key properties of 2-[[4-(oxan-3-ylamino)pyrimidin-2-yl]-propylamino]acetic acid?
2-[[4-(oxan-3-ylamino)pyrimidin-2-yl]-propylamino]acetic acid has a molecular weight of 294.35 g/mol, XLogP of 1.37, 7 rotatable bonds, 2 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]-propylamino]acetic acid is sourced from PubChem (CID 122051371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).