6,7-dimethoxy-4-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]quinazoline

C24H31BN6O4 — CID 123317794

IUPAC6,7-dimethoxy-4-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]quinazoline
SMILESCOc1cc2ncnc(N3CCN(c4ncc(B5OC(C)(C)C(C)(C)O5)cn4)CC3)c2cc1OC
InChIInChI=1S/C24H31BN6O4/c1-23(2)24(3,4)35-25(34-23)16-13-26-22(27-14-16)31-9-7-30(8-10-31)21-17-11-19(32-5)20(33-6)12-18(17)28-15-29-21/h11-15H,7-10H2,1-6H3
InChIKeyDBTSRICWOUUBLP-UHFFFAOYSA-N
MW478.36 g/mol
LogP2.06
Rot. Bonds5

About 6,7-dimethoxy-4-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]quinazoline

6,7-dimethoxy-4-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]quinazoline (PubChem CID 123317794) has the molecular formula C24H31BN6O4 and a molecular weight of 478.36 g/mol. Its IUPAC name is 6,7-dimethoxy-4-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]quinazoline.

Molecular Properties

Compound Name6,7-dimethoxy-4-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]quinazoline
PubChem CID123317794
Molecular FormulaC24H31BN6O4
Molecular Weight478.36 g/mol
Exact Mass478.25
IUPAC Name6,7-dimethoxy-4-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]quinazoline
SMILESCOc1cc2ncnc(N3CCN(c4ncc(B5OC(C)(C)C(C)(C)O5)cn4)CC3)c2cc1OC
InChIInChI=1S/C24H31BN6O4/c1-23(2)24(3,4)35-25(34-23)16-13-26-22(27-14-16)31-9-7-30(8-10-31)21-17-11-19(32-5)20(33-6)12-18(17)28-15-29-21/h11-15H,7-10H2,1-6H3
InChIKeyDBTSRICWOUUBLP-UHFFFAOYSA-N
XLogP2.06
TPSA94.96 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.36
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-4-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]quinazoline?
The IUPAC name of 6,7-dimethoxy-4-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]quinazoline (CID 123317794) is 6,7-dimethoxy-4-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]quinazoline.
What is the SMILES notation for 6,7-dimethoxy-4-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]quinazoline?
The canonical SMILES for 6,7-dimethoxy-4-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]quinazoline is COc1cc2ncnc(N3CCN(c4ncc(B5OC(C)(C)C(C)(C)O5)cn4)CC3)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-4-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]quinazoline?
The InChIKey is DBTSRICWOUUBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BN6O4/c1-23(2)24(3,4)35-25(34-23)16-13-26-22(27-14-16)31-9-7-30(8-10-31)21-17-11-19(32-5)20(33-6)12-18(17)28-15-29-21/h11-15H,7-10H2,1-6H3.
What are the key properties of 6,7-dimethoxy-4-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]quinazoline?
6,7-dimethoxy-4-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]quinazoline has a molecular weight of 478.36 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-4-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]quinazoline is sourced from PubChem (CID 123317794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).