9-methoxy-4-pyrimidin-2-yl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol

About 9-methoxy-4-pyrimidin-2-yl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol

9-methoxy-4-pyrimidin-2-yl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol (PubChem CID 71209884) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 9-methoxy-4-pyrimidin-2-yl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol.

Molecular Properties

Compound Name	9-methoxy-4-pyrimidin-2-yl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
PubChem CID	71209884
Molecular Formula	C20H21N3O3
Molecular Weight	351.41 g/mol
Exact Mass	351.16
IUPAC Name	9-methoxy-4-pyrimidin-2-yl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
SMILES	COc1ccc2c3c1OC1CC(O)C=CC31CCN(c1ncccn1)C2
InChI	InChI=1S/C20H21N3O3/c1-25-15-4-3-13-12-23(19-21-8-2-9-22-19)10-7-20-6-5-14(24)11-16(20)26-18(15)17(13)20/h2-6,8-9,14,16,24H,7,10-12H2,1H3
InChIKey	KURNXXPDPAOWFQ-UHFFFAOYSA-N
XLogP	2.22
TPSA	67.71 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	2
Heavy Atoms	26
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	351.41
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 9-methoxy-4-pyrimidin-2-yl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol?

The IUPAC name of 9-methoxy-4-pyrimidin-2-yl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol (CID 71209884) is 9-methoxy-4-pyrimidin-2-yl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol.

What is the SMILES notation for 9-methoxy-4-pyrimidin-2-yl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol?

The canonical SMILES for 9-methoxy-4-pyrimidin-2-yl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol is COc1ccc2c3c1OC1CC(O)C=CC31CCN(c1ncccn1)C2.

What is the InChIKey of 9-methoxy-4-pyrimidin-2-yl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol?

The InChIKey is KURNXXPDPAOWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-25-15-4-3-13-12-23(19-21-8-2-9-22-19)10-7-20-6-5-14(24)11-16(20)26-18(15)17(13)20/h2-6,8-9,14,16,24H,7,10-12H2,1H3.

What are the key properties of 9-methoxy-4-pyrimidin-2-yl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol?

9-methoxy-4-pyrimidin-2-yl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol has a molecular weight of 351.41 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-methoxy-4-pyrimidin-2-yl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol is sourced from PubChem (CID 71209884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).