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

C24H21N3O4 — CID 135996005

IUPACN-[(3-methoxyphenyl)methyl]-4-oxo-5-phenylmethoxy-3H-quinazoline-2-carboxamide
SMILESCOc1cccc(CNC(=O)c2nc3cccc(OCc4ccccc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C24H21N3O4/c1-30-18-10-5-9-17(13-18)14-25-24(29)22-26-19-11-6-12-20(21(19)23(28)27-22)31-15-16-7-3-2-4-8-16/h2-13H,14-15H2,1H3,(H,25,29)(H,26,27,28)
InChIKeyWKVLYLHDNHKUCD-UHFFFAOYSA-N
MW415.45 g/mol
LogP3.44
Rot. Bonds7

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

N-[(3-methoxyphenyl)methyl]-4-oxo-5-phenylmethoxy-3H-quinazoline-2-carboxamide (PubChem CID 135996005) has the molecular formula C24H21N3O4 and a molecular weight of 415.45 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-4-oxo-5-phenylmethoxy-3H-quinazoline-2-carboxamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-4-oxo-5-phenylmethoxy-3H-quinazoline-2-carboxamide
PubChem CID135996005
Molecular FormulaC24H21N3O4
Molecular Weight415.45 g/mol
Exact Mass415.15
IUPAC NameN-[(3-methoxyphenyl)methyl]-4-oxo-5-phenylmethoxy-3H-quinazoline-2-carboxamide
SMILESCOc1cccc(CNC(=O)c2nc3cccc(OCc4ccccc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C24H21N3O4/c1-30-18-10-5-9-17(13-18)14-25-24(29)22-26-19-11-6-12-20(21(19)23(28)27-22)31-15-16-7-3-2-4-8-16/h2-13H,14-15H2,1H3,(H,25,29)(H,26,27,28)
InChIKeyWKVLYLHDNHKUCD-UHFFFAOYSA-N
XLogP3.44
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.44
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-phenylmethoxy-3H-quinazoline-2-carboxamide?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-4-oxo-5-phenylmethoxy-3H-quinazoline-2-carboxamide (CID 135996005) is N-[(3-methoxyphenyl)methyl]-4-oxo-5-phenylmethoxy-3H-quinazoline-2-carboxamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-4-oxo-5-phenylmethoxy-3H-quinazoline-2-carboxamide?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-4-oxo-5-phenylmethoxy-3H-quinazoline-2-carboxamide is COc1cccc(CNC(=O)c2nc3cccc(OCc4ccccc4)c3c(=O)[nH]2)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-4-oxo-5-phenylmethoxy-3H-quinazoline-2-carboxamide?
The InChIKey is WKVLYLHDNHKUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4/c1-30-18-10-5-9-17(13-18)14-25-24(29)22-26-19-11-6-12-20(21(19)23(28)27-22)31-15-16-7-3-2-4-8-16/h2-13H,14-15H2,1H3,(H,25,29)(H,26,27,28).
What are the key properties of N-[(3-methoxyphenyl)methyl]-4-oxo-5-phenylmethoxy-3H-quinazoline-2-carboxamide?
N-[(3-methoxyphenyl)methyl]-4-oxo-5-phenylmethoxy-3H-quinazoline-2-carboxamide has a molecular weight of 415.45 g/mol, XLogP of 3.44, 7 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-phenylmethoxy-3H-quinazoline-2-carboxamide is sourced from PubChem (CID 135996005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).