2-[(2-methylpyrimidin-4-yl)methyl-prop-2-enylamino]acetic acid

C11H15N3O2 — CID 115529713

IUPAC2-[(2-methylpyrimidin-4-yl)methyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)Cc1ccnc(C)n1
InChIInChI=1S/C11H15N3O2/c1-3-6-14(8-11(15)16)7-10-4-5-12-9(2)13-10/h3-5H,1,6-8H2,2H3,(H,15,16)
InChIKeyGXJRSUKGESDLFI-UHFFFAOYSA-N
MW221.26 g/mol
LogP0.86
Rot. Bonds6

About 2-[(2-methylpyrimidin-4-yl)methyl-prop-2-enylamino]acetic acid

2-[(2-methylpyrimidin-4-yl)methyl-prop-2-enylamino]acetic acid (PubChem CID 115529713) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is 2-[(2-methylpyrimidin-4-yl)methyl-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-methylpyrimidin-4-yl)methyl-prop-2-enylamino]acetic acid
PubChem CID115529713
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC Name2-[(2-methylpyrimidin-4-yl)methyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)Cc1ccnc(C)n1
InChIInChI=1S/C11H15N3O2/c1-3-6-14(8-11(15)16)7-10-4-5-12-9(2)13-10/h3-5H,1,6-8H2,2H3,(H,15,16)
InChIKeyGXJRSUKGESDLFI-UHFFFAOYSA-N
XLogP0.86
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[2-methylpropyl-[(2-methylpyrimidin-4-yl)methyl]amino]acetic acid
CID 115529611
2-[(2-methyl-1,3-thiazol-4-yl)methyl-prop-2-enylamino]acetic acid
CID 79276363
2-[prop-2-enyl(quinolin-2-ylmethyl)amino]acetic acid
CID 79277558
2-[cyclopentyl-[(2-methylpyrimidin-4-yl)methyl]amino]acetic acid
CID 115529556
3-[ethyl-[(2-methylpyrimidin-4-yl)methyl]amino]-2-methylpropanoic acid
CID 115529580
2-[(2-methylphenyl)methyl-prop-2-enylamino]acetic acid
CID 39243977
2-[(2,5-dimethylphenyl)methyl-prop-2-enylamino]acetic acid
CID 79277476
2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-prop-2-enylamino]acetic acid
CID 79270407
2-[(4-methyl-1,2-thiazol-5-yl)methyl-prop-2-enylamino]acetic acid
CID 166291479
2-[(1-methylimidazol-2-yl)methyl-prop-2-enylamino]acetic acid
CID 79277151
2-[(1-butan-2-ylpyrazol-3-yl)methyl-prop-2-enylamino]acetic acid
CID 79276299
2-[prop-2-enyl-[(2-propyl-1,3-thiazol-4-yl)methyl]amino]acetic acid
CID 79275716

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpyrimidin-4-yl)methyl-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(2-methylpyrimidin-4-yl)methyl-prop-2-enylamino]acetic acid (CID 115529713) is 2-[(2-methylpyrimidin-4-yl)methyl-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(2-methylpyrimidin-4-yl)methyl-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(2-methylpyrimidin-4-yl)methyl-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)Cc1ccnc(C)n1.
What is the InChIKey of 2-[(2-methylpyrimidin-4-yl)methyl-prop-2-enylamino]acetic acid?
The InChIKey is GXJRSUKGESDLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2/c1-3-6-14(8-11(15)16)7-10-4-5-12-9(2)13-10/h3-5H,1,6-8H2,2H3,(H,15,16).
What are the key properties of 2-[(2-methylpyrimidin-4-yl)methyl-prop-2-enylamino]acetic acid?
2-[(2-methylpyrimidin-4-yl)methyl-prop-2-enylamino]acetic acid has a molecular weight of 221.26 g/mol, XLogP of 0.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpyrimidin-4-yl)methyl-prop-2-enylamino]acetic acid is sourced from PubChem (CID 115529713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).