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

C24H37BrN4O4 — CID 14180616

IUPACpropan-2-yl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate;hydrobromide
SMILESBr.CC(C)OC(=O)CN1Cc2cc(OCCCC(=O)N(C)C3CCCCC3)ccc2N=C1N
InChIInChI=1S/C24H36N4O4.BrH/c1-17(2)32-23(30)16-28-15-18-14-20(11-12-21(18)26-24(28)25)31-13-7-10-22(29)27(3)19-8-5-4-6-9-19;/h11-12,14,17,19H,4-10,13,15-16H2,1-3H3,(H2,25,26);1H
InChIKeyFBAXUWZPTGHZKK-UHFFFAOYSA-N
MW525.49 g/mol
LogP3.93
Rot. Bonds9

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

propan-2-yl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate;hydrobromide (PubChem CID 14180616) has the molecular formula C24H37BrN4O4 and a molecular weight of 525.49 g/mol. Its IUPAC name is propan-2-yl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate;hydrobromide.

Molecular Properties

Compound Namepropan-2-yl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate;hydrobromide
PubChem CID14180616
Molecular FormulaC24H37BrN4O4
Molecular Weight525.49 g/mol
Exact Mass524.20
IUPAC Namepropan-2-yl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate;hydrobromide
SMILESBr.CC(C)OC(=O)CN1Cc2cc(OCCCC(=O)N(C)C3CCCCC3)ccc2N=C1N
InChIInChI=1S/C24H36N4O4.BrH/c1-17(2)32-23(30)16-28-15-18-14-20(11-12-21(18)26-24(28)25)31-13-7-10-22(29)27(3)19-8-5-4-6-9-19;/h11-12,14,17,19H,4-10,13,15-16H2,1-3H3,(H2,25,26);1H
InChIKeyFBAXUWZPTGHZKK-UHFFFAOYSA-N
XLogP3.93
TPSA97.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.49
LogP ≤ 53.93
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 propan-2-yl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate;hydrobromide?
The IUPAC name of propan-2-yl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate;hydrobromide (CID 14180616) is propan-2-yl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate;hydrobromide.
What is the SMILES notation for propan-2-yl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate;hydrobromide?
The canonical SMILES for propan-2-yl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate;hydrobromide is Br.CC(C)OC(=O)CN1Cc2cc(OCCCC(=O)N(C)C3CCCCC3)ccc2N=C1N.
What is the InChIKey of propan-2-yl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate;hydrobromide?
The InChIKey is FBAXUWZPTGHZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O4.BrH/c1-17(2)32-23(30)16-28-15-18-14-20(11-12-21(18)26-24(28)25)31-13-7-10-22(29)27(3)19-8-5-4-6-9-19;/h11-12,14,17,19H,4-10,13,15-16H2,1-3H3,(H2,25,26);1H.
What are the key properties of propan-2-yl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate;hydrobromide?
propan-2-yl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate;hydrobromide has a molecular weight of 525.49 g/mol, XLogP of 3.93, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate;hydrobromide is sourced from PubChem (CID 14180616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).