4-[[2-amino-3-[2-oxo-2-(N,2,6-trimethylanilino)ethyl]-4H-quinazolin-6-yl]oxy]-N-(6-hydroxyhexyl)-N-phenylbutanamide

C35H45N5O4 — CID 57312415

IUPAC4-[[2-amino-3-[2-oxo-2-(N,2,6-trimethylanilino)ethyl]-4H-quinazolin-6-yl]oxy]-N-(6-hydroxyhexyl)-N-phenylbutanamide
SMILESCc1cccc(C)c1N(C)C(=O)CN1Cc2cc(OCCCC(=O)N(CCCCCCO)c3ccccc3)ccc2N=C1N
InChIInChI=1S/C35H45N5O4/c1-26-13-11-14-27(2)34(26)38(3)33(43)25-39-24-28-23-30(18-19-31(28)37-35(39)36)44-22-12-17-32(42)40(20-9-4-5-10-21-41)29-15-7-6-8-16-29/h6-8,11,13-16,18-19,23,41H,4-5,9-10,12,17,20-22,24-25H2,1-3H3,(H2,36,37)
InChIKeyTYDYYHPIUMNKLG-UHFFFAOYSA-N
MW599.78 g/mol
LogP5.47
Rot. Bonds15

About 4-[[2-amino-3-[2-oxo-2-(N,2,6-trimethylanilino)ethyl]-4H-quinazolin-6-yl]oxy]-N-(6-hydroxyhexyl)-N-phenylbutanamide

4-[[2-amino-3-[2-oxo-2-(N,2,6-trimethylanilino)ethyl]-4H-quinazolin-6-yl]oxy]-N-(6-hydroxyhexyl)-N-phenylbutanamide (PubChem CID 57312415) has the molecular formula C35H45N5O4 and a molecular weight of 599.78 g/mol. Its IUPAC name is 4-[[2-amino-3-[2-oxo-2-(N,2,6-trimethylanilino)ethyl]-4H-quinazolin-6-yl]oxy]-N-(6-hydroxyhexyl)-N-phenylbutanamide.

Molecular Properties

Compound Name4-[[2-amino-3-[2-oxo-2-(N,2,6-trimethylanilino)ethyl]-4H-quinazolin-6-yl]oxy]-N-(6-hydroxyhexyl)-N-phenylbutanamide
PubChem CID57312415
Molecular FormulaC35H45N5O4
Molecular Weight599.78 g/mol
Exact Mass599.35
IUPAC Name4-[[2-amino-3-[2-oxo-2-(N,2,6-trimethylanilino)ethyl]-4H-quinazolin-6-yl]oxy]-N-(6-hydroxyhexyl)-N-phenylbutanamide
SMILESCc1cccc(C)c1N(C)C(=O)CN1Cc2cc(OCCCC(=O)N(CCCCCCO)c3ccccc3)ccc2N=C1N
InChIInChI=1S/C35H45N5O4/c1-26-13-11-14-27(2)34(26)38(3)33(43)25-39-24-28-23-30(18-19-31(28)37-35(39)36)44-22-12-17-32(42)40(20-9-4-5-10-21-41)29-15-7-6-8-16-29/h6-8,11,13-16,18-19,23,41H,4-5,9-10,12,17,20-22,24-25H2,1-3H3,(H2,36,37)
InChIKeyTYDYYHPIUMNKLG-UHFFFAOYSA-N
XLogP5.47
TPSA111.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.78
LogP ≤ 55.47
H-Bond Donors ≤ 52
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 4-[[2-amino-3-[2-oxo-2-(N,2,6-trimethylanilino)ethyl]-4H-quinazolin-6-yl]oxy]-N-(6-hydroxyhexyl)-N-phenylbutanamide?
The IUPAC name of 4-[[2-amino-3-[2-oxo-2-(N,2,6-trimethylanilino)ethyl]-4H-quinazolin-6-yl]oxy]-N-(6-hydroxyhexyl)-N-phenylbutanamide (CID 57312415) is 4-[[2-amino-3-[2-oxo-2-(N,2,6-trimethylanilino)ethyl]-4H-quinazolin-6-yl]oxy]-N-(6-hydroxyhexyl)-N-phenylbutanamide.
What is the SMILES notation for 4-[[2-amino-3-[2-oxo-2-(N,2,6-trimethylanilino)ethyl]-4H-quinazolin-6-yl]oxy]-N-(6-hydroxyhexyl)-N-phenylbutanamide?
The canonical SMILES for 4-[[2-amino-3-[2-oxo-2-(N,2,6-trimethylanilino)ethyl]-4H-quinazolin-6-yl]oxy]-N-(6-hydroxyhexyl)-N-phenylbutanamide is Cc1cccc(C)c1N(C)C(=O)CN1Cc2cc(OCCCC(=O)N(CCCCCCO)c3ccccc3)ccc2N=C1N.
What is the InChIKey of 4-[[2-amino-3-[2-oxo-2-(N,2,6-trimethylanilino)ethyl]-4H-quinazolin-6-yl]oxy]-N-(6-hydroxyhexyl)-N-phenylbutanamide?
The InChIKey is TYDYYHPIUMNKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N5O4/c1-26-13-11-14-27(2)34(26)38(3)33(43)25-39-24-28-23-30(18-19-31(28)37-35(39)36)44-22-12-17-32(42)40(20-9-4-5-10-21-41)29-15-7-6-8-16-29/h6-8,11,13-16,18-19,23,41H,4-5,9-10,12,17,20-22,24-25H2,1-3H3,(H2,36,37).
What are the key properties of 4-[[2-amino-3-[2-oxo-2-(N,2,6-trimethylanilino)ethyl]-4H-quinazolin-6-yl]oxy]-N-(6-hydroxyhexyl)-N-phenylbutanamide?
4-[[2-amino-3-[2-oxo-2-(N,2,6-trimethylanilino)ethyl]-4H-quinazolin-6-yl]oxy]-N-(6-hydroxyhexyl)-N-phenylbutanamide has a molecular weight of 599.78 g/mol, XLogP of 5.47, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-amino-3-[2-oxo-2-(N,2,6-trimethylanilino)ethyl]-4H-quinazolin-6-yl]oxy]-N-(6-hydroxyhexyl)-N-phenylbutanamide is sourced from PubChem (CID 57312415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).