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

C13H20N4O3 — CID 122048783

IUPAC2-[methyl-[4-(oxan-3-ylamino)pyrimidin-2-yl]amino]propanoic acid
SMILESCC(C(=O)O)N(C)c1nccc(NC2CCCOC2)n1
InChIInChI=1S/C13H20N4O3/c1-9(12(18)19)17(2)13-14-6-5-11(16-13)15-10-4-3-7-20-8-10/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,18,19)(H,14,15,16)
InChIKeyHTEQPHMXSAXUJE-UHFFFAOYSA-N
MW280.33 g/mol
LogP0.98
Rot. Bonds5

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

2-[methyl-[4-(oxan-3-ylamino)pyrimidin-2-yl]amino]propanoic acid (PubChem CID 122048783) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-[methyl-[4-(oxan-3-ylamino)pyrimidin-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name2-[methyl-[4-(oxan-3-ylamino)pyrimidin-2-yl]amino]propanoic acid
PubChem CID122048783
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name2-[methyl-[4-(oxan-3-ylamino)pyrimidin-2-yl]amino]propanoic acid
SMILESCC(C(=O)O)N(C)c1nccc(NC2CCCOC2)n1
InChIInChI=1S/C13H20N4O3/c1-9(12(18)19)17(2)13-14-6-5-11(16-13)15-10-4-3-7-20-8-10/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,18,19)(H,14,15,16)
InChIKeyHTEQPHMXSAXUJE-UHFFFAOYSA-N
XLogP0.98
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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]-propylamino]acetic acid
CID 122051371
4-methyl-2-[[4-(oxan-3-ylamino)pyrimidin-2-yl]amino]pentanoic acid
CID 122062510
2-N-methyl-4-N-(oxan-3-yl)-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 129001291
2-[[4-(oxan-3-ylamino)pyrimidin-2-yl]amino]acetic acid
CID 122047247
2-N-methyl-4-N-[(3S)-oxan-3-yl]-2-N-(1,3-thiazol-4-ylmethyl)pyrimidine-2,4-diamine
CID 129342986
1-[4-(oxan-3-ylamino)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid
CID 122048445
2-[methyl(oxan-3-ylcarbamoyl)amino]propanoic acid
CID 63361910
2-N-[(2R)-2-methyl-3-pyrazol-1-ylpropyl]-4-N-[(3S)-oxan-3-yl]pyrimidine-2,4-diamine
CID 129343882
4-[[5-cyano-6-[[(3R)-oxan-3-yl]amino]-2-pyridinyl]amino]-N,N-dimethylcyclohexane-1-carboxamide
CID 139316672
2-N-(oxan-3-yl)-6-propan-2-yloxypyridine-2,5-diamine
CID 63359972
2-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3R)-oxan-3-yl]pyrimidine-2,4-diamine
CID 129333489

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[4-(oxan-3-ylamino)pyrimidin-2-yl]amino]propanoic acid?
The IUPAC name of 2-[methyl-[4-(oxan-3-ylamino)pyrimidin-2-yl]amino]propanoic acid (CID 122048783) is 2-[methyl-[4-(oxan-3-ylamino)pyrimidin-2-yl]amino]propanoic acid.
What is the SMILES notation for 2-[methyl-[4-(oxan-3-ylamino)pyrimidin-2-yl]amino]propanoic acid?
The canonical SMILES for 2-[methyl-[4-(oxan-3-ylamino)pyrimidin-2-yl]amino]propanoic acid is CC(C(=O)O)N(C)c1nccc(NC2CCCOC2)n1.
What is the InChIKey of 2-[methyl-[4-(oxan-3-ylamino)pyrimidin-2-yl]amino]propanoic acid?
The InChIKey is HTEQPHMXSAXUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-9(12(18)19)17(2)13-14-6-5-11(16-13)15-10-4-3-7-20-8-10/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,18,19)(H,14,15,16).
What are the key properties of 2-[methyl-[4-(oxan-3-ylamino)pyrimidin-2-yl]amino]propanoic acid?
2-[methyl-[4-(oxan-3-ylamino)pyrimidin-2-yl]amino]propanoic acid has a molecular weight of 280.33 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[4-(oxan-3-ylamino)pyrimidin-2-yl]amino]propanoic acid is sourced from PubChem (CID 122048783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).