15-(2,4-dimethylpyrimidine-5-carbonyl)-3-methyl-11-oxa-3,15-diazatricyclo[15.3.1.05,10]henicosa-1(21),5,7,9,17,19-hexaen-4-one

C26H28N4O3 — CID 110064323

IUPAC15-(2,4-dimethylpyrimidine-5-carbonyl)-3-methyl-11-oxa-3,15-diazatricyclo[15.3.1.05,10]henicosa-1(21),5,7,9,17,19-hexaen-4-one
SMILESCc1ncc(C(=O)N2CCCOc3ccccc3C(=O)N(C)Cc3cccc(c3)C2)c(C)n1
InChIInChI=1S/C26H28N4O3/c1-18-23(15-27-19(2)28-18)26(32)30-12-7-13-33-24-11-5-4-10-22(24)25(31)29(3)16-20-8-6-9-21(14-20)17-30/h4-6,8-11,14-15H,7,12-13,16-17H2,1-3H3
InChIKeyHVGZIHPRGPGXHJ-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.79
Rot. Bonds1

About 15-(2,4-dimethylpyrimidine-5-carbonyl)-3-methyl-11-oxa-3,15-diazatricyclo[15.3.1.05,10]henicosa-1(21),5,7,9,17,19-hexaen-4-one

15-(2,4-dimethylpyrimidine-5-carbonyl)-3-methyl-11-oxa-3,15-diazatricyclo[15.3.1.05,10]henicosa-1(21),5,7,9,17,19-hexaen-4-one (PubChem CID 110064323) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is 15-(2,4-dimethylpyrimidine-5-carbonyl)-3-methyl-11-oxa-3,15-diazatricyclo[15.3.1.05,10]henicosa-1(21),5,7,9,17,19-hexaen-4-one.

Molecular Properties

Compound Name15-(2,4-dimethylpyrimidine-5-carbonyl)-3-methyl-11-oxa-3,15-diazatricyclo[15.3.1.05,10]henicosa-1(21),5,7,9,17,19-hexaen-4-one
PubChem CID110064323
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name15-(2,4-dimethylpyrimidine-5-carbonyl)-3-methyl-11-oxa-3,15-diazatricyclo[15.3.1.05,10]henicosa-1(21),5,7,9,17,19-hexaen-4-one
SMILESCc1ncc(C(=O)N2CCCOc3ccccc3C(=O)N(C)Cc3cccc(c3)C2)c(C)n1
InChIInChI=1S/C26H28N4O3/c1-18-23(15-27-19(2)28-18)26(32)30-12-7-13-33-24-11-5-4-10-22(24)25(31)29(3)16-20-8-6-9-21(14-20)17-30/h4-6,8-11,14-15H,7,12-13,16-17H2,1-3H3
InChIKeyHVGZIHPRGPGXHJ-UHFFFAOYSA-N
XLogP3.79
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 15-(2,4-dimethylpyrimidine-5-carbonyl)-3-methyl-11-oxa-3,15-diazatricyclo[15.3.1.05,10]henicosa-1(21),5,7,9,17,19-hexaen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-(2,4-dimethylpyrimidine-5-carbonyl)-3-methyl-11-oxa-3,15-diazatricyclo[15.3.1.05,10]henicosa-1(21),5,7,9,17,19-hexaen-4-one?
The IUPAC name of 15-(2,4-dimethylpyrimidine-5-carbonyl)-3-methyl-11-oxa-3,15-diazatricyclo[15.3.1.05,10]henicosa-1(21),5,7,9,17,19-hexaen-4-one (CID 110064323) is 15-(2,4-dimethylpyrimidine-5-carbonyl)-3-methyl-11-oxa-3,15-diazatricyclo[15.3.1.05,10]henicosa-1(21),5,7,9,17,19-hexaen-4-one.
What is the SMILES notation for 15-(2,4-dimethylpyrimidine-5-carbonyl)-3-methyl-11-oxa-3,15-diazatricyclo[15.3.1.05,10]henicosa-1(21),5,7,9,17,19-hexaen-4-one?
The canonical SMILES for 15-(2,4-dimethylpyrimidine-5-carbonyl)-3-methyl-11-oxa-3,15-diazatricyclo[15.3.1.05,10]henicosa-1(21),5,7,9,17,19-hexaen-4-one is Cc1ncc(C(=O)N2CCCOc3ccccc3C(=O)N(C)Cc3cccc(c3)C2)c(C)n1.
What is the InChIKey of 15-(2,4-dimethylpyrimidine-5-carbonyl)-3-methyl-11-oxa-3,15-diazatricyclo[15.3.1.05,10]henicosa-1(21),5,7,9,17,19-hexaen-4-one?
The InChIKey is HVGZIHPRGPGXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-18-23(15-27-19(2)28-18)26(32)30-12-7-13-33-24-11-5-4-10-22(24)25(31)29(3)16-20-8-6-9-21(14-20)17-30/h4-6,8-11,14-15H,7,12-13,16-17H2,1-3H3.
What are the key properties of 15-(2,4-dimethylpyrimidine-5-carbonyl)-3-methyl-11-oxa-3,15-diazatricyclo[15.3.1.05,10]henicosa-1(21),5,7,9,17,19-hexaen-4-one?
15-(2,4-dimethylpyrimidine-5-carbonyl)-3-methyl-11-oxa-3,15-diazatricyclo[15.3.1.05,10]henicosa-1(21),5,7,9,17,19-hexaen-4-one has a molecular weight of 444.54 g/mol, XLogP of 3.79, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(2,4-dimethylpyrimidine-5-carbonyl)-3-methyl-11-oxa-3,15-diazatricyclo[15.3.1.05,10]henicosa-1(21),5,7,9,17,19-hexaen-4-one is sourced from PubChem (CID 110064323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).