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

C25H39BrN4O4 — CID 14180612

IUPACtert-butyl 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)OC(C)(C)C)C(N)=N2)C1CCCCC1
InChIInChI=1S/C25H38N4O4.BrH/c1-25(2,3)33-23(31)17-29-16-18-15-20(12-13-21(18)27-24(29)26)32-14-8-11-22(30)28(4)19-9-6-5-7-10-19;/h12-13,15,19H,5-11,14,16-17H2,1-4H3,(H2,26,27);1H
InChIKeyQHNLQCMQIVKOMW-UHFFFAOYSA-N
MW539.52 g/mol
LogP4.32
Rot. Bonds8

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

tert-butyl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate;hydrobromide (PubChem CID 14180612) has the molecular formula C25H39BrN4O4 and a molecular weight of 539.52 g/mol. Its IUPAC name is tert-butyl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate;hydrobromide.

Molecular Properties

Compound Nametert-butyl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate;hydrobromide
PubChem CID14180612
Molecular FormulaC25H39BrN4O4
Molecular Weight539.52 g/mol
Exact Mass538.22
IUPAC Nametert-butyl 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)OC(C)(C)C)C(N)=N2)C1CCCCC1
InChIInChI=1S/C25H38N4O4.BrH/c1-25(2,3)33-23(31)17-29-16-18-15-20(12-13-21(18)27-24(29)26)32-14-8-11-22(30)28(4)19-9-6-5-7-10-19;/h12-13,15,19H,5-11,14,16-17H2,1-4H3,(H2,26,27);1H
InChIKeyQHNLQCMQIVKOMW-UHFFFAOYSA-N
XLogP4.32
TPSA97.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.52
LogP ≤ 54.32
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 tert-butyl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate;hydrobromide?
The IUPAC name of tert-butyl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate;hydrobromide (CID 14180612) is tert-butyl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate;hydrobromide.
What is the SMILES notation for tert-butyl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate;hydrobromide?
The canonical SMILES for tert-butyl 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)OC(C)(C)C)C(N)=N2)C1CCCCC1.
What is the InChIKey of tert-butyl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate;hydrobromide?
The InChIKey is QHNLQCMQIVKOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O4.BrH/c1-25(2,3)33-23(31)17-29-16-18-15-20(12-13-21(18)27-24(29)26)32-14-8-11-22(30)28(4)19-9-6-5-7-10-19;/h12-13,15,19H,5-11,14,16-17H2,1-4H3,(H2,26,27);1H.
What are the key properties of tert-butyl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate;hydrobromide?
tert-butyl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate;hydrobromide has a molecular weight of 539.52 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate;hydrobromide is sourced from PubChem (CID 14180612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).