3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)chromen-2-one

C18H16N4O3 — CID 829746

IUPAC3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)chromen-2-one
SMILESO=C(c1cc2ccccc2oc1=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H16N4O3/c23-16(14-12-13-4-1-2-5-15(13)25-17(14)24)21-8-10-22(11-9-21)18-19-6-3-7-20-18/h1-7,12H,8-11H2
InChIKeyRYEWVKHAGWKDKF-UHFFFAOYSA-N
MW336.35 g/mol
LogP1.55
Rot. Bonds2

About 3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)chromen-2-one

3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)chromen-2-one (PubChem CID 829746) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is 3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)chromen-2-one.

Molecular Properties

Compound Name3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)chromen-2-one
PubChem CID829746
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Name3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)chromen-2-one
SMILESO=C(c1cc2ccccc2oc1=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H16N4O3/c23-16(14-12-13-4-1-2-5-15(13)25-17(14)24)21-8-10-22(11-9-21)18-19-6-3-7-20-18/h1-7,12H,8-11H2
InChIKeyRYEWVKHAGWKDKF-UHFFFAOYSA-N
XLogP1.55
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)chromen-2-one?
The IUPAC name of 3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)chromen-2-one (CID 829746) is 3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)chromen-2-one.
What is the SMILES notation for 3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)chromen-2-one?
The canonical SMILES for 3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)chromen-2-one is O=C(c1cc2ccccc2oc1=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)chromen-2-one?
The InChIKey is RYEWVKHAGWKDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3/c23-16(14-12-13-4-1-2-5-15(13)25-17(14)24)21-8-10-22(11-9-21)18-19-6-3-7-20-18/h1-7,12H,8-11H2.
What are the key properties of 3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)chromen-2-one?
3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)chromen-2-one has a molecular weight of 336.35 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)chromen-2-one is sourced from PubChem (CID 829746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).