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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Related Compounds

3-[methyl-[5-(2-methylpropyl)pyrimidin-2-yl]amino]propanenitrile
CID 116977973
3-[[5-(4-bromophenyl)pyrimidin-2-yl]-methylamino]propanoic acid
CID 116977773
3-[[5-(hydroxymethyl)pyrimidin-2-yl]-methylamino]-N-methylpropanamide
CID 106916351
5-(2-methylpropyl)pyrimidine-2-carboxylic acid
CID 84732267
(E)-3-[2-[methyl(3-methylbutyl)amino]pyrimidin-5-yl]prop-2-enoic acid
CID 113388412
3-[(5-aminopyrimidin-2-yl)-methylamino]-N-methylpropanamide
CID 106914145
N-methyl-N-(3-methylbutyl)-5-[(propan-2-ylamino)methyl]pyrimidin-2-amine
CID 113388114
4-[methyl-[5-[(propan-2-ylamino)methyl]pyrimidin-2-yl]amino]butan-2-ol
CID 113499719
3-[(5,6-dimethylpyrazin-2-yl)-methylamino]propanoic acid
CID 114474321
N,N,N'-trimethyl-N'-[5-[(propan-2-ylamino)methyl]pyrimidin-2-yl]ethane-1,2-diamine
CID 113388230
4-[methyl-[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]amino]butanoic acid
CID 116977793
2-[butyl(methyl)amino]-N-(2-methylpropyl)pyrimidine-5-carboxamide
CID 109248509

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).