cyclohexyl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate;hydrobromide

C27H41BrN4O4 — CID 14180623

IUPACcyclohexyl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate;hydrobromide
SMILESBr.CN(C(=O)CCCOc1ccc2c(c1)CN(CC(=O)OC1CCCCC1)C(N)=N2)C1CCCCC1
InChIInChI=1S/C27H40N4O4.BrH/c1-30(21-9-4-2-5-10-21)25(32)13-8-16-34-23-14-15-24-20(17-23)18-31(27(28)29-24)19-26(33)35-22-11-6-3-7-12-22;/h14-15,17,21-22H,2-13,16,18-19H2,1H3,(H2,28,29);1H
InChIKeyJNCFJJKETOVQOD-UHFFFAOYSA-N
MW565.55 g/mol
LogP4.85
Rot. Bonds9

About cyclohexyl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate;hydrobromide

cyclohexyl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate;hydrobromide (PubChem CID 14180623) has the molecular formula C27H41BrN4O4 and a molecular weight of 565.55 g/mol. Its IUPAC name is cyclohexyl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate;hydrobromide.

Molecular Properties

Compound Namecyclohexyl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate;hydrobromide
PubChem CID14180623
Molecular FormulaC27H41BrN4O4
Molecular Weight565.55 g/mol
Exact Mass564.23
IUPAC Namecyclohexyl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate;hydrobromide
SMILESBr.CN(C(=O)CCCOc1ccc2c(c1)CN(CC(=O)OC1CCCCC1)C(N)=N2)C1CCCCC1
InChIInChI=1S/C27H40N4O4.BrH/c1-30(21-9-4-2-5-10-21)25(32)13-8-16-34-23-14-15-24-20(17-23)18-31(27(28)29-24)19-26(33)35-22-11-6-3-7-12-22;/h14-15,17,21-22H,2-13,16,18-19H2,1H3,(H2,28,29);1H
InChIKeyJNCFJJKETOVQOD-UHFFFAOYSA-N
XLogP4.85
TPSA97.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.55
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate;hydrobromide?
The IUPAC name of cyclohexyl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate;hydrobromide (CID 14180623) is cyclohexyl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate;hydrobromide.
What is the SMILES notation for cyclohexyl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate;hydrobromide?
The canonical SMILES for cyclohexyl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate;hydrobromide is Br.CN(C(=O)CCCOc1ccc2c(c1)CN(CC(=O)OC1CCCCC1)C(N)=N2)C1CCCCC1.
What is the InChIKey of cyclohexyl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate;hydrobromide?
The InChIKey is JNCFJJKETOVQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O4.BrH/c1-30(21-9-4-2-5-10-21)25(32)13-8-16-34-23-14-15-24-20(17-23)18-31(27(28)29-24)19-26(33)35-22-11-6-3-7-12-22;/h14-15,17,21-22H,2-13,16,18-19H2,1H3,(H2,28,29);1H.
What are the key properties of cyclohexyl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate;hydrobromide?
cyclohexyl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate;hydrobromide has a molecular weight of 565.55 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate;hydrobromide is sourced from PubChem (CID 14180623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).