4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]chromen-2-one

C21H24N4O3 — CID 155521872

IUPAC4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]chromen-2-one
SMILESO=c1cc(OCCCCN2CCN(c3ncccn3)CC2)c2ccccc2o1
InChIInChI=1S/C21H24N4O3/c26-20-16-19(17-6-1-2-7-18(17)28-20)27-15-4-3-10-24-11-13-25(14-12-24)21-22-8-5-9-23-21/h1-2,5-9,16H,3-4,10-15H2
InChIKeyMSVVUQNORHHFQP-UHFFFAOYSA-N
MW380.45 g/mol
LogP2.56
Rot. Bonds7

About 4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]chromen-2-one

4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]chromen-2-one (PubChem CID 155521872) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is 4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]chromen-2-one.

Molecular Properties

Compound Name4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]chromen-2-one
PubChem CID155521872
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]chromen-2-one
SMILESO=c1cc(OCCCCN2CCN(c3ncccn3)CC2)c2ccccc2o1
InChIInChI=1S/C21H24N4O3/c26-20-16-19(17-6-1-2-7-18(17)28-20)27-15-4-3-10-24-11-13-25(14-12-24)21-22-8-5-9-23-21/h1-2,5-9,16H,3-4,10-15H2
InChIKeyMSVVUQNORHHFQP-UHFFFAOYSA-N
XLogP2.56
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]chromen-2-one?
The IUPAC name of 4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]chromen-2-one (CID 155521872) is 4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]chromen-2-one.
What is the SMILES notation for 4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]chromen-2-one?
The canonical SMILES for 4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]chromen-2-one is O=c1cc(OCCCCN2CCN(c3ncccn3)CC2)c2ccccc2o1.
What is the InChIKey of 4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]chromen-2-one?
The InChIKey is MSVVUQNORHHFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c26-20-16-19(17-6-1-2-7-18(17)28-20)27-15-4-3-10-24-11-13-25(14-12-24)21-22-8-5-9-23-21/h1-2,5-9,16H,3-4,10-15H2.
What are the key properties of 4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]chromen-2-one?
4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]chromen-2-one has a molecular weight of 380.45 g/mol, XLogP of 2.56, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]chromen-2-one is sourced from PubChem (CID 155521872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).