3-[methyl-[5-(2-methylpropyl)pyrimidin-2-yl]amino]propanoic acid

C12H19N3O2 — CID 116977768

IUPAC3-[methyl-[5-(2-methylpropyl)pyrimidin-2-yl]amino]propanoic acid
SMILESCC(C)Cc1cnc(N(C)CCC(=O)O)nc1
InChIInChI=1S/C12H19N3O2/c1-9(2)6-10-7-13-12(14-8-10)15(3)5-4-11(16)17/h7-9H,4-6H2,1-3H3,(H,16,17)
InChIKeyPVOKXWVQSQVPEP-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.59
Rot. Bonds6

About 3-[methyl-[5-(2-methylpropyl)pyrimidin-2-yl]amino]propanoic acid

3-[methyl-[5-(2-methylpropyl)pyrimidin-2-yl]amino]propanoic acid (PubChem CID 116977768) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-[methyl-[5-(2-methylpropyl)pyrimidin-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[5-(2-methylpropyl)pyrimidin-2-yl]amino]propanoic acid
PubChem CID116977768
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name3-[methyl-[5-(2-methylpropyl)pyrimidin-2-yl]amino]propanoic acid
SMILESCC(C)Cc1cnc(N(C)CCC(=O)O)nc1
InChIInChI=1S/C12H19N3O2/c1-9(2)6-10-7-13-12(14-8-10)15(3)5-4-11(16)17/h7-9H,4-6H2,1-3H3,(H,16,17)
InChIKeyPVOKXWVQSQVPEP-UHFFFAOYSA-N
XLogP1.59
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[5-(2-methylpropyl)pyrimidin-2-yl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[5-(2-methylpropyl)pyrimidin-2-yl]amino]propanoic acid (CID 116977768) is 3-[methyl-[5-(2-methylpropyl)pyrimidin-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[5-(2-methylpropyl)pyrimidin-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[5-(2-methylpropyl)pyrimidin-2-yl]amino]propanoic acid is CC(C)Cc1cnc(N(C)CCC(=O)O)nc1.
What is the InChIKey of 3-[methyl-[5-(2-methylpropyl)pyrimidin-2-yl]amino]propanoic acid?
The InChIKey is PVOKXWVQSQVPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-9(2)6-10-7-13-12(14-8-10)15(3)5-4-11(16)17/h7-9H,4-6H2,1-3H3,(H,16,17).
What are the key properties of 3-[methyl-[5-(2-methylpropyl)pyrimidin-2-yl]amino]propanoic acid?
3-[methyl-[5-(2-methylpropyl)pyrimidin-2-yl]amino]propanoic acid has a molecular weight of 237.30 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[5-(2-methylpropyl)pyrimidin-2-yl]amino]propanoic acid is sourced from PubChem (CID 116977768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).