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

C27H43BrN4O4 — CID 14180619

IUPAC3,3-dimethylbutan-2-yl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate;hydrobromide
SMILESBr.CC(OC(=O)CN1Cc2cc(OCCCC(=O)N(C)C3CCCCC3)ccc2N=C1N)C(C)(C)C
InChIInChI=1S/C27H42N4O4.BrH/c1-19(27(2,3)4)35-25(33)18-31-17-20-16-22(13-14-23(20)29-26(31)28)34-15-9-12-24(32)30(5)21-10-7-6-8-11-21;/h13-14,16,19,21H,6-12,15,17-18H2,1-5H3,(H2,28,29);1H
InChIKeyQAKBLECOILGNLA-UHFFFAOYSA-N
MW567.57 g/mol
LogP4.95
Rot. Bonds9

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

3,3-dimethylbutan-2-yl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate;hydrobromide (PubChem CID 14180619) has the molecular formula C27H43BrN4O4 and a molecular weight of 567.57 g/mol. Its IUPAC name is 3,3-dimethylbutan-2-yl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate;hydrobromide.

Molecular Properties

Compound Name3,3-dimethylbutan-2-yl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate;hydrobromide
PubChem CID14180619
Molecular FormulaC27H43BrN4O4
Molecular Weight567.57 g/mol
Exact Mass566.25
IUPAC Name3,3-dimethylbutan-2-yl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate;hydrobromide
SMILESBr.CC(OC(=O)CN1Cc2cc(OCCCC(=O)N(C)C3CCCCC3)ccc2N=C1N)C(C)(C)C
InChIInChI=1S/C27H42N4O4.BrH/c1-19(27(2,3)4)35-25(33)18-31-17-20-16-22(13-14-23(20)29-26(31)28)34-15-9-12-24(32)30(5)21-10-7-6-8-11-21;/h13-14,16,19,21H,6-12,15,17-18H2,1-5H3,(H2,28,29);1H
InChIKeyQAKBLECOILGNLA-UHFFFAOYSA-N
XLogP4.95
TPSA97.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.57
LogP ≤ 54.95
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 3,3-dimethylbutan-2-yl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate;hydrobromide?
The IUPAC name of 3,3-dimethylbutan-2-yl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate;hydrobromide (CID 14180619) is 3,3-dimethylbutan-2-yl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate;hydrobromide.
What is the SMILES notation for 3,3-dimethylbutan-2-yl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate;hydrobromide?
The canonical SMILES for 3,3-dimethylbutan-2-yl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate;hydrobromide is Br.CC(OC(=O)CN1Cc2cc(OCCCC(=O)N(C)C3CCCCC3)ccc2N=C1N)C(C)(C)C.
What is the InChIKey of 3,3-dimethylbutan-2-yl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate;hydrobromide?
The InChIKey is QAKBLECOILGNLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N4O4.BrH/c1-19(27(2,3)4)35-25(33)18-31-17-20-16-22(13-14-23(20)29-26(31)28)34-15-9-12-24(32)30(5)21-10-7-6-8-11-21;/h13-14,16,19,21H,6-12,15,17-18H2,1-5H3,(H2,28,29);1H.
What are the key properties of 3,3-dimethylbutan-2-yl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate;hydrobromide?
3,3-dimethylbutan-2-yl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate;hydrobromide has a molecular weight of 567.57 g/mol, XLogP of 4.95, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutan-2-yl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate;hydrobromide is sourced from PubChem (CID 14180619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).