2-[(2-methylpyrimidin-4-yl)methylcarbamoyl-prop-2-ynylamino]acetic acid

C12H14N4O3 — CID 79282923

IUPAC2-[(2-methylpyrimidin-4-yl)methylcarbamoyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)NCc1ccnc(C)n1
InChIInChI=1S/C12H14N4O3/c1-3-6-16(8-11(17)18)12(19)14-7-10-4-5-13-9(2)15-10/h1,4-5H,6-8H2,2H3,(H,14,19)(H,17,18)
InChIKeyPTHNZPSMVDVIEF-UHFFFAOYSA-N
MW262.27 g/mol
LogP0.01
Rot. Bonds5

About 2-[(2-methylpyrimidin-4-yl)methylcarbamoyl-prop-2-ynylamino]acetic acid

2-[(2-methylpyrimidin-4-yl)methylcarbamoyl-prop-2-ynylamino]acetic acid (PubChem CID 79282923) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 2-[(2-methylpyrimidin-4-yl)methylcarbamoyl-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-methylpyrimidin-4-yl)methylcarbamoyl-prop-2-ynylamino]acetic acid
PubChem CID79282923
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name2-[(2-methylpyrimidin-4-yl)methylcarbamoyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)NCc1ccnc(C)n1
InChIInChI=1S/C12H14N4O3/c1-3-6-16(8-11(17)18)12(19)14-7-10-4-5-13-9(2)15-10/h1,4-5H,6-8H2,2H3,(H,14,19)(H,17,18)
InChIKeyPTHNZPSMVDVIEF-UHFFFAOYSA-N
XLogP0.01
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(2-methylpyrimidin-4-yl)methylcarbamoyl-prop-2-ynylamino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-fluorophenyl)methyl]-3-[(2-methylpyrimidin-4-yl)methyl]-1-prop-2-ynylurea
CID 51097336
2-[prop-2-ynyl(1,3-thiazol-4-ylmethylcarbamoyl)amino]acetic acid
CID 79282955
2-[1,2-oxazol-5-ylmethylcarbamoyl(prop-2-ynyl)amino]acetic acid
CID 106421103
2-[(2-methylpyrimidin-4-yl)methylamino]-N-prop-2-ynylpropanamide
CID 54901602
2,2-dimethyl-3-[(2-methylpyrimidin-4-yl)methylamino]-3-oxopropanoic acid
CID 82821483
2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl-prop-2-ynylamino]acetic acid
CID 79284295
2-[(2-methoxyphenyl)methylcarbamoyl-prop-2-ynylamino]acetic acid
CID 79284197
2-methyl-3-[(2-methylpyrimidin-4-yl)methylamino]-3-oxopropanoic acid
CID 114897739
2,3-dimethyl-4-[(2-methylpyrimidin-4-yl)methylamino]-4-oxobut-2-enoic acid
CID 76993148
2-[prop-2-ynyl(1,3-thiazol-2-ylcarbamoyl)amino]acetic acid
CID 79274575
2-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl-prop-2-ynylamino]acetic acid
CID 106105900
2-[(2,6-difluorophenyl)carbamoyl-prop-2-ynylamino]acetic acid
CID 79284756

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpyrimidin-4-yl)methylcarbamoyl-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[(2-methylpyrimidin-4-yl)methylcarbamoyl-prop-2-ynylamino]acetic acid (CID 79282923) is 2-[(2-methylpyrimidin-4-yl)methylcarbamoyl-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[(2-methylpyrimidin-4-yl)methylcarbamoyl-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[(2-methylpyrimidin-4-yl)methylcarbamoyl-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(=O)NCc1ccnc(C)n1.
What is the InChIKey of 2-[(2-methylpyrimidin-4-yl)methylcarbamoyl-prop-2-ynylamino]acetic acid?
The InChIKey is PTHNZPSMVDVIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-3-6-16(8-11(17)18)12(19)14-7-10-4-5-13-9(2)15-10/h1,4-5H,6-8H2,2H3,(H,14,19)(H,17,18).
What are the key properties of 2-[(2-methylpyrimidin-4-yl)methylcarbamoyl-prop-2-ynylamino]acetic acid?
2-[(2-methylpyrimidin-4-yl)methylcarbamoyl-prop-2-ynylamino]acetic acid has a molecular weight of 262.27 g/mol, XLogP of 0.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpyrimidin-4-yl)methylcarbamoyl-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79282923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).