2,3-dimethyl-4-oxo-4-(pyrimidin-5-ylamino)but-2-enoic acid

C10H11N3O3 — CID 107587545

IUPAC2,3-dimethyl-4-oxo-4-(pyrimidin-5-ylamino)but-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)Nc1cncnc1
InChIInChI=1S/C10H11N3O3/c1-6(7(2)10(15)16)9(14)13-8-3-11-5-12-4-8/h3-5H,1-2H3,(H,13,14)(H,15,16)
InChIKeyNMJFJBWRHGWCDZ-UHFFFAOYSA-N
MW221.22 g/mol
LogP0.84
Rot. Bonds3

About 2,3-dimethyl-4-oxo-4-(pyrimidin-5-ylamino)but-2-enoic acid

2,3-dimethyl-4-oxo-4-(pyrimidin-5-ylamino)but-2-enoic acid (PubChem CID 107587545) has the molecular formula C10H11N3O3 and a molecular weight of 221.22 g/mol. Its IUPAC name is 2,3-dimethyl-4-oxo-4-(pyrimidin-5-ylamino)but-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-oxo-4-(pyrimidin-5-ylamino)but-2-enoic acid
PubChem CID107587545
Molecular FormulaC10H11N3O3
Molecular Weight221.22 g/mol
Exact Mass221.08
IUPAC Name2,3-dimethyl-4-oxo-4-(pyrimidin-5-ylamino)but-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)Nc1cncnc1
InChIInChI=1S/C10H11N3O3/c1-6(7(2)10(15)16)9(14)13-8-3-11-5-12-4-8/h3-5H,1-2H3,(H,13,14)(H,15,16)
InChIKeyNMJFJBWRHGWCDZ-UHFFFAOYSA-N
XLogP0.84
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-oxo-4-(pyrimidin-5-ylamino)but-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-oxo-4-(pyrimidin-5-ylamino)but-2-enoic acid (CID 107587545) is 2,3-dimethyl-4-oxo-4-(pyrimidin-5-ylamino)but-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-oxo-4-(pyrimidin-5-ylamino)but-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-oxo-4-(pyrimidin-5-ylamino)but-2-enoic acid is CC(C(=O)O)=C(C)C(=O)Nc1cncnc1.
What is the InChIKey of 2,3-dimethyl-4-oxo-4-(pyrimidin-5-ylamino)but-2-enoic acid?
The InChIKey is NMJFJBWRHGWCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O3/c1-6(7(2)10(15)16)9(14)13-8-3-11-5-12-4-8/h3-5H,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2,3-dimethyl-4-oxo-4-(pyrimidin-5-ylamino)but-2-enoic acid?
2,3-dimethyl-4-oxo-4-(pyrimidin-5-ylamino)but-2-enoic acid has a molecular weight of 221.22 g/mol, XLogP of 0.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-oxo-4-(pyrimidin-5-ylamino)but-2-enoic acid is sourced from PubChem (CID 107587545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).