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

C23H35BrN4O4 — CID 14180614

IUPACethyl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate;hydrobromide
SMILESBr.CCOC(=O)CN1Cc2cc(OCCCC(=O)N(C)C3CCCCC3)ccc2N=C1N
InChIInChI=1S/C23H34N4O4.BrH/c1-3-30-22(29)16-27-15-17-14-19(11-12-20(17)25-23(27)24)31-13-7-10-21(28)26(2)18-8-5-4-6-9-18;/h11-12,14,18H,3-10,13,15-16H2,1-2H3,(H2,24,25);1H
InChIKeyRXJLCBVLSZWAPL-UHFFFAOYSA-N
MW511.46 g/mol
LogP3.54
Rot. Bonds9

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

ethyl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate;hydrobromide (PubChem CID 14180614) has the molecular formula C23H35BrN4O4 and a molecular weight of 511.46 g/mol. Its IUPAC name is ethyl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate;hydrobromide.

Molecular Properties

Compound Nameethyl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate;hydrobromide
PubChem CID14180614
Molecular FormulaC23H35BrN4O4
Molecular Weight511.46 g/mol
Exact Mass510.18
IUPAC Nameethyl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate;hydrobromide
SMILESBr.CCOC(=O)CN1Cc2cc(OCCCC(=O)N(C)C3CCCCC3)ccc2N=C1N
InChIInChI=1S/C23H34N4O4.BrH/c1-3-30-22(29)16-27-15-17-14-19(11-12-20(17)25-23(27)24)31-13-7-10-21(28)26(2)18-8-5-4-6-9-18;/h11-12,14,18H,3-10,13,15-16H2,1-2H3,(H2,24,25);1H
InChIKeyRXJLCBVLSZWAPL-UHFFFAOYSA-N
XLogP3.54
TPSA97.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.46
LogP ≤ 53.54
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 ethyl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate;hydrobromide?
The IUPAC name of ethyl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate;hydrobromide (CID 14180614) is ethyl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate;hydrobromide.
What is the SMILES notation for ethyl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate;hydrobromide?
The canonical SMILES for ethyl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate;hydrobromide is Br.CCOC(=O)CN1Cc2cc(OCCCC(=O)N(C)C3CCCCC3)ccc2N=C1N.
What is the InChIKey of ethyl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate;hydrobromide?
The InChIKey is RXJLCBVLSZWAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O4.BrH/c1-3-30-22(29)16-27-15-17-14-19(11-12-20(17)25-23(27)24)31-13-7-10-21(28)26(2)18-8-5-4-6-9-18;/h11-12,14,18H,3-10,13,15-16H2,1-2H3,(H2,24,25);1H.
What are the key properties of ethyl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate;hydrobromide?
ethyl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate;hydrobromide has a molecular weight of 511.46 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate;hydrobromide is sourced from PubChem (CID 14180614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).