7-(3,5-dimethylpiperazin-1-yl)-3-pyrrolo[1,2-a]pyrimidin-7-ylchromen-2-one

C22H22N4O2 — CID 123896689

IUPAC7-(3,5-dimethylpiperazin-1-yl)-3-pyrrolo[1,2-a]pyrimidin-7-ylchromen-2-one
SMILESCC1CN(c2ccc3cc(-c4cc5ncccn5c4)c(=O)oc3c2)CC(C)N1
InChIInChI=1S/C22H22N4O2/c1-14-11-26(12-15(2)24-14)18-5-4-16-8-19(22(27)28-20(16)10-18)17-9-21-23-6-3-7-25(21)13-17/h3-10,13-15,24H,11-12H2,1-2H3
InChIKeyKVVVDIGKGMYJJH-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.29
Rot. Bonds2

About 7-(3,5-dimethylpiperazin-1-yl)-3-pyrrolo[1,2-a]pyrimidin-7-ylchromen-2-one

7-(3,5-dimethylpiperazin-1-yl)-3-pyrrolo[1,2-a]pyrimidin-7-ylchromen-2-one (PubChem CID 123896689) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 7-(3,5-dimethylpiperazin-1-yl)-3-pyrrolo[1,2-a]pyrimidin-7-ylchromen-2-one.

Molecular Properties

Compound Name7-(3,5-dimethylpiperazin-1-yl)-3-pyrrolo[1,2-a]pyrimidin-7-ylchromen-2-one
PubChem CID123896689
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name7-(3,5-dimethylpiperazin-1-yl)-3-pyrrolo[1,2-a]pyrimidin-7-ylchromen-2-one
SMILESCC1CN(c2ccc3cc(-c4cc5ncccn5c4)c(=O)oc3c2)CC(C)N1
InChIInChI=1S/C22H22N4O2/c1-14-11-26(12-15(2)24-14)18-5-4-16-8-19(22(27)28-20(16)10-18)17-9-21-23-6-3-7-25(21)13-17/h3-10,13-15,24H,11-12H2,1-2H3
InChIKeyKVVVDIGKGMYJJH-UHFFFAOYSA-N
XLogP3.29
TPSA62.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.29
H-Bond Donors ≤ 51
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 7-(3,5-dimethylpiperazin-1-yl)-3-pyrrolo[1,2-a]pyrimidin-7-ylchromen-2-one?
The IUPAC name of 7-(3,5-dimethylpiperazin-1-yl)-3-pyrrolo[1,2-a]pyrimidin-7-ylchromen-2-one (CID 123896689) is 7-(3,5-dimethylpiperazin-1-yl)-3-pyrrolo[1,2-a]pyrimidin-7-ylchromen-2-one.
What is the SMILES notation for 7-(3,5-dimethylpiperazin-1-yl)-3-pyrrolo[1,2-a]pyrimidin-7-ylchromen-2-one?
The canonical SMILES for 7-(3,5-dimethylpiperazin-1-yl)-3-pyrrolo[1,2-a]pyrimidin-7-ylchromen-2-one is CC1CN(c2ccc3cc(-c4cc5ncccn5c4)c(=O)oc3c2)CC(C)N1.
What is the InChIKey of 7-(3,5-dimethylpiperazin-1-yl)-3-pyrrolo[1,2-a]pyrimidin-7-ylchromen-2-one?
The InChIKey is KVVVDIGKGMYJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-14-11-26(12-15(2)24-14)18-5-4-16-8-19(22(27)28-20(16)10-18)17-9-21-23-6-3-7-25(21)13-17/h3-10,13-15,24H,11-12H2,1-2H3.
What are the key properties of 7-(3,5-dimethylpiperazin-1-yl)-3-pyrrolo[1,2-a]pyrimidin-7-ylchromen-2-one?
7-(3,5-dimethylpiperazin-1-yl)-3-pyrrolo[1,2-a]pyrimidin-7-ylchromen-2-one has a molecular weight of 374.44 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,5-dimethylpiperazin-1-yl)-3-pyrrolo[1,2-a]pyrimidin-7-ylchromen-2-one is sourced from PubChem (CID 123896689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).