3-(1H-imidazol-5-yl)-1-(4H-pyrimidin-3-yl)prop-2-en-1-one

C10H10N4O — CID 67079359

IUPAC3-(1H-imidazol-5-yl)-1-(4H-pyrimidin-3-yl)prop-2-en-1-one
SMILESO=C(C=Cc1cnc[nH]1)N1C=NC=CC1
InChIInChI=1S/C10H10N4O/c15-10(14-5-1-4-11-8-14)3-2-9-6-12-7-13-9/h1-4,6-8H,5H2,(H,12,13)
InChIKeyCREKPYBTHKAYMF-UHFFFAOYSA-N
MW202.22 g/mol
LogP0.81
Rot. Bonds2

About 3-(1H-imidazol-5-yl)-1-(4H-pyrimidin-3-yl)prop-2-en-1-one

3-(1H-imidazol-5-yl)-1-(4H-pyrimidin-3-yl)prop-2-en-1-one (PubChem CID 67079359) has the molecular formula C10H10N4O and a molecular weight of 202.22 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)-1-(4H-pyrimidin-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)-1-(4H-pyrimidin-3-yl)prop-2-en-1-one
PubChem CID67079359
Molecular FormulaC10H10N4O
Molecular Weight202.22 g/mol
Exact Mass202.09
IUPAC Name3-(1H-imidazol-5-yl)-1-(4H-pyrimidin-3-yl)prop-2-en-1-one
SMILESO=C(C=Cc1cnc[nH]1)N1C=NC=CC1
InChIInChI=1S/C10H10N4O/c15-10(14-5-1-4-11-8-14)3-2-9-6-12-7-13-9/h1-4,6-8H,5H2,(H,12,13)
InChIKeyCREKPYBTHKAYMF-UHFFFAOYSA-N
XLogP0.81
TPSA61.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.22
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-(1H-imidazol-5-yl)-1-(4H-pyrimidin-3-yl)prop-2-en-1-one?
The IUPAC name of 3-(1H-imidazol-5-yl)-1-(4H-pyrimidin-3-yl)prop-2-en-1-one (CID 67079359) is 3-(1H-imidazol-5-yl)-1-(4H-pyrimidin-3-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(1H-imidazol-5-yl)-1-(4H-pyrimidin-3-yl)prop-2-en-1-one?
The canonical SMILES for 3-(1H-imidazol-5-yl)-1-(4H-pyrimidin-3-yl)prop-2-en-1-one is O=C(C=Cc1cnc[nH]1)N1C=NC=CC1.
What is the InChIKey of 3-(1H-imidazol-5-yl)-1-(4H-pyrimidin-3-yl)prop-2-en-1-one?
The InChIKey is CREKPYBTHKAYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O/c15-10(14-5-1-4-11-8-14)3-2-9-6-12-7-13-9/h1-4,6-8H,5H2,(H,12,13).
What are the key properties of 3-(1H-imidazol-5-yl)-1-(4H-pyrimidin-3-yl)prop-2-en-1-one?
3-(1H-imidazol-5-yl)-1-(4H-pyrimidin-3-yl)prop-2-en-1-one has a molecular weight of 202.22 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-5-yl)-1-(4H-pyrimidin-3-yl)prop-2-en-1-one is sourced from PubChem (CID 67079359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).