N-[3-(2,4-dioxo-1H-quinazolin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide

C19H24BN3O5 — CID 170808660

IUPACN-[3-(2,4-dioxo-1H-quinazolin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
SMILESCC(=O)NCC(=Cc1ccc2[nH]c(=O)[nH]c(=O)c2c1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C19H24BN3O5/c1-11(24)21-10-13(20-27-18(2,3)19(4,5)28-20)8-12-6-7-15-14(9-12)16(25)23-17(26)22-15/h6-9H,10H2,1-5H3,(H,21,24)(H2,22,23,25,26)
InChIKeyHNFTVVOVJLWISM-UHFFFAOYSA-N
MW385.23 g/mol
LogP1.37
Rot. Bonds4

About N-[3-(2,4-dioxo-1H-quinazolin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide

N-[3-(2,4-dioxo-1H-quinazolin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide (PubChem CID 170808660) has the molecular formula C19H24BN3O5 and a molecular weight of 385.23 g/mol. Its IUPAC name is N-[3-(2,4-dioxo-1H-quinazolin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide.

Molecular Properties

Compound NameN-[3-(2,4-dioxo-1H-quinazolin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
PubChem CID170808660
Molecular FormulaC19H24BN3O5
Molecular Weight385.23 g/mol
Exact Mass385.18
IUPAC NameN-[3-(2,4-dioxo-1H-quinazolin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
SMILESCC(=O)NCC(=Cc1ccc2[nH]c(=O)[nH]c(=O)c2c1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C19H24BN3O5/c1-11(24)21-10-13(20-27-18(2,3)19(4,5)28-20)8-12-6-7-15-14(9-12)16(25)23-17(26)22-15/h6-9H,10H2,1-5H3,(H,21,24)(H2,22,23,25,26)
InChIKeyHNFTVVOVJLWISM-UHFFFAOYSA-N
XLogP1.37
TPSA113.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.23
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 N-[3-(2,4-dioxo-1H-quinazolin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide?
The IUPAC name of N-[3-(2,4-dioxo-1H-quinazolin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide (CID 170808660) is N-[3-(2,4-dioxo-1H-quinazolin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide.
What is the SMILES notation for N-[3-(2,4-dioxo-1H-quinazolin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide?
The canonical SMILES for N-[3-(2,4-dioxo-1H-quinazolin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide is CC(=O)NCC(=Cc1ccc2[nH]c(=O)[nH]c(=O)c2c1)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of N-[3-(2,4-dioxo-1H-quinazolin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide?
The InChIKey is HNFTVVOVJLWISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BN3O5/c1-11(24)21-10-13(20-27-18(2,3)19(4,5)28-20)8-12-6-7-15-14(9-12)16(25)23-17(26)22-15/h6-9H,10H2,1-5H3,(H,21,24)(H2,22,23,25,26).
What are the key properties of N-[3-(2,4-dioxo-1H-quinazolin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide?
N-[3-(2,4-dioxo-1H-quinazolin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide has a molecular weight of 385.23 g/mol, XLogP of 1.37, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,4-dioxo-1H-quinazolin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide is sourced from PubChem (CID 170808660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).