2-methyl-3-[[6-[methyl(propan-2-yl)amino]pyrimidin-4-yl]amino]propanoic acid

C12H20N4O2 — CID 115264363

IUPAC2-methyl-3-[[6-[methyl(propan-2-yl)amino]pyrimidin-4-yl]amino]propanoic acid
SMILESCC(CNc1cc(N(C)C(C)C)ncn1)C(=O)O
InChIInChI=1S/C12H20N4O2/c1-8(2)16(4)11-5-10(14-7-15-11)13-6-9(3)12(17)18/h5,7-9H,6H2,1-4H3,(H,17,18)(H,13,14,15)
InChIKeyOKDCMLZMOPWLFI-UHFFFAOYSA-N
MW252.32 g/mol
LogP1.45
Rot. Bonds6

About 2-methyl-3-[[6-[methyl(propan-2-yl)amino]pyrimidin-4-yl]amino]propanoic acid

2-methyl-3-[[6-[methyl(propan-2-yl)amino]pyrimidin-4-yl]amino]propanoic acid (PubChem CID 115264363) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 2-methyl-3-[[6-[methyl(propan-2-yl)amino]pyrimidin-4-yl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[[6-[methyl(propan-2-yl)amino]pyrimidin-4-yl]amino]propanoic acid
PubChem CID115264363
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Name2-methyl-3-[[6-[methyl(propan-2-yl)amino]pyrimidin-4-yl]amino]propanoic acid
SMILESCC(CNc1cc(N(C)C(C)C)ncn1)C(=O)O
InChIInChI=1S/C12H20N4O2/c1-8(2)16(4)11-5-10(14-7-15-11)13-6-9(3)12(17)18/h5,7-9H,6H2,1-4H3,(H,17,18)(H,13,14,15)
InChIKeyOKDCMLZMOPWLFI-UHFFFAOYSA-N
XLogP1.45
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[[6-[methyl(propan-2-yl)amino]pyrimidin-4-yl]amino]propanoic acid?
The IUPAC name of 2-methyl-3-[[6-[methyl(propan-2-yl)amino]pyrimidin-4-yl]amino]propanoic acid (CID 115264363) is 2-methyl-3-[[6-[methyl(propan-2-yl)amino]pyrimidin-4-yl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[[6-[methyl(propan-2-yl)amino]pyrimidin-4-yl]amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[[6-[methyl(propan-2-yl)amino]pyrimidin-4-yl]amino]propanoic acid is CC(CNc1cc(N(C)C(C)C)ncn1)C(=O)O.
What is the InChIKey of 2-methyl-3-[[6-[methyl(propan-2-yl)amino]pyrimidin-4-yl]amino]propanoic acid?
The InChIKey is OKDCMLZMOPWLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-8(2)16(4)11-5-10(14-7-15-11)13-6-9(3)12(17)18/h5,7-9H,6H2,1-4H3,(H,17,18)(H,13,14,15).
What are the key properties of 2-methyl-3-[[6-[methyl(propan-2-yl)amino]pyrimidin-4-yl]amino]propanoic acid?
2-methyl-3-[[6-[methyl(propan-2-yl)amino]pyrimidin-4-yl]amino]propanoic acid has a molecular weight of 252.32 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[6-[methyl(propan-2-yl)amino]pyrimidin-4-yl]amino]propanoic acid is sourced from PubChem (CID 115264363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).