N-[(3-methoxyphenyl)methyl]-4-oxo-5-(2-phenylmethoxyethoxy)-3H-quinazoline-2-carboxamide

C26H25N3O5 — CID 135996002

IUPACN-[(3-methoxyphenyl)methyl]-4-oxo-5-(2-phenylmethoxyethoxy)-3H-quinazoline-2-carboxamide
SMILESCOc1cccc(CNC(=O)c2nc3cccc(OCCOCc4ccccc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C26H25N3O5/c1-32-20-10-5-9-19(15-20)16-27-26(31)24-28-21-11-6-12-22(23(21)25(30)29-24)34-14-13-33-17-18-7-3-2-4-8-18/h2-12,15H,13-14,16-17H2,1H3,(H,27,31)(H,28,29,30)
InChIKeyFBKDKFXWDZSDMI-UHFFFAOYSA-N
MW459.50 g/mol
LogP3.46
Rot. Bonds10

About N-[(3-methoxyphenyl)methyl]-4-oxo-5-(2-phenylmethoxyethoxy)-3H-quinazoline-2-carboxamide

N-[(3-methoxyphenyl)methyl]-4-oxo-5-(2-phenylmethoxyethoxy)-3H-quinazoline-2-carboxamide (PubChem CID 135996002) has the molecular formula C26H25N3O5 and a molecular weight of 459.50 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-4-oxo-5-(2-phenylmethoxyethoxy)-3H-quinazoline-2-carboxamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-4-oxo-5-(2-phenylmethoxyethoxy)-3H-quinazoline-2-carboxamide
PubChem CID135996002
Molecular FormulaC26H25N3O5
Molecular Weight459.50 g/mol
Exact Mass459.18
IUPAC NameN-[(3-methoxyphenyl)methyl]-4-oxo-5-(2-phenylmethoxyethoxy)-3H-quinazoline-2-carboxamide
SMILESCOc1cccc(CNC(=O)c2nc3cccc(OCCOCc4ccccc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C26H25N3O5/c1-32-20-10-5-9-19(15-20)16-27-26(31)24-28-21-11-6-12-22(23(21)25(30)29-24)34-14-13-33-17-18-7-3-2-4-8-18/h2-12,15H,13-14,16-17H2,1H3,(H,27,31)(H,28,29,30)
InChIKeyFBKDKFXWDZSDMI-UHFFFAOYSA-N
XLogP3.46
TPSA102.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N-[(3-methoxyphenyl)methyl]-4-oxo-5-(2-phenylmethoxyethoxy)-3H-quinazoline-2-carboxamide?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-4-oxo-5-(2-phenylmethoxyethoxy)-3H-quinazoline-2-carboxamide (CID 135996002) is N-[(3-methoxyphenyl)methyl]-4-oxo-5-(2-phenylmethoxyethoxy)-3H-quinazoline-2-carboxamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-4-oxo-5-(2-phenylmethoxyethoxy)-3H-quinazoline-2-carboxamide?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-4-oxo-5-(2-phenylmethoxyethoxy)-3H-quinazoline-2-carboxamide is COc1cccc(CNC(=O)c2nc3cccc(OCCOCc4ccccc4)c3c(=O)[nH]2)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-4-oxo-5-(2-phenylmethoxyethoxy)-3H-quinazoline-2-carboxamide?
The InChIKey is FBKDKFXWDZSDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5/c1-32-20-10-5-9-19(15-20)16-27-26(31)24-28-21-11-6-12-22(23(21)25(30)29-24)34-14-13-33-17-18-7-3-2-4-8-18/h2-12,15H,13-14,16-17H2,1H3,(H,27,31)(H,28,29,30).
What are the key properties of N-[(3-methoxyphenyl)methyl]-4-oxo-5-(2-phenylmethoxyethoxy)-3H-quinazoline-2-carboxamide?
N-[(3-methoxyphenyl)methyl]-4-oxo-5-(2-phenylmethoxyethoxy)-3H-quinazoline-2-carboxamide has a molecular weight of 459.50 g/mol, XLogP of 3.46, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-4-oxo-5-(2-phenylmethoxyethoxy)-3H-quinazoline-2-carboxamide is sourced from PubChem (CID 135996002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).