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

C25H23N3O4 — CID 135996004

IUPACN-[(3-methoxyphenyl)methyl]-4-oxo-5-(2-phenylethoxy)-3H-quinazoline-2-carboxamide
SMILESCOc1cccc(CNC(=O)c2nc3cccc(OCCc4ccccc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C25H23N3O4/c1-31-19-10-5-9-18(15-19)16-26-25(30)23-27-20-11-6-12-21(22(20)24(29)28-23)32-14-13-17-7-3-2-4-8-17/h2-12,15H,13-14,16H2,1H3,(H,26,30)(H,27,28,29)
InChIKeyLRDPWSZONBEJTO-UHFFFAOYSA-N
MW429.48 g/mol
LogP3.48
Rot. Bonds8

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

N-[(3-methoxyphenyl)methyl]-4-oxo-5-(2-phenylethoxy)-3H-quinazoline-2-carboxamide (PubChem CID 135996004) has the molecular formula C25H23N3O4 and a molecular weight of 429.48 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-4-oxo-5-(2-phenylethoxy)-3H-quinazoline-2-carboxamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-4-oxo-5-(2-phenylethoxy)-3H-quinazoline-2-carboxamide
PubChem CID135996004
Molecular FormulaC25H23N3O4
Molecular Weight429.48 g/mol
Exact Mass429.17
IUPAC NameN-[(3-methoxyphenyl)methyl]-4-oxo-5-(2-phenylethoxy)-3H-quinazoline-2-carboxamide
SMILESCOc1cccc(CNC(=O)c2nc3cccc(OCCc4ccccc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C25H23N3O4/c1-31-19-10-5-9-18(15-19)16-26-25(30)23-27-20-11-6-12-21(22(20)24(29)28-23)32-14-13-17-7-3-2-4-8-17/h2-12,15H,13-14,16H2,1H3,(H,26,30)(H,27,28,29)
InChIKeyLRDPWSZONBEJTO-UHFFFAOYSA-N
XLogP3.48
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-4-oxo-5-(2-phenylethoxy)-3H-quinazoline-2-carboxamide?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-4-oxo-5-(2-phenylethoxy)-3H-quinazoline-2-carboxamide (CID 135996004) is N-[(3-methoxyphenyl)methyl]-4-oxo-5-(2-phenylethoxy)-3H-quinazoline-2-carboxamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-4-oxo-5-(2-phenylethoxy)-3H-quinazoline-2-carboxamide?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-4-oxo-5-(2-phenylethoxy)-3H-quinazoline-2-carboxamide is COc1cccc(CNC(=O)c2nc3cccc(OCCc4ccccc4)c3c(=O)[nH]2)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-4-oxo-5-(2-phenylethoxy)-3H-quinazoline-2-carboxamide?
The InChIKey is LRDPWSZONBEJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4/c1-31-19-10-5-9-18(15-19)16-26-25(30)23-27-20-11-6-12-21(22(20)24(29)28-23)32-14-13-17-7-3-2-4-8-17/h2-12,15H,13-14,16H2,1H3,(H,26,30)(H,27,28,29).
What are the key properties of N-[(3-methoxyphenyl)methyl]-4-oxo-5-(2-phenylethoxy)-3H-quinazoline-2-carboxamide?
N-[(3-methoxyphenyl)methyl]-4-oxo-5-(2-phenylethoxy)-3H-quinazoline-2-carboxamide has a molecular weight of 429.48 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-4-oxo-5-(2-phenylethoxy)-3H-quinazoline-2-carboxamide is sourced from PubChem (CID 135996004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).