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

C25H23N3O4 — CID 135982287

IUPACN-[(3-methoxyphenyl)methyl]-4-oxo-5-(phenylmethoxymethyl)-3H-quinazoline-2-carboxamide
SMILESCOc1cccc(CNC(=O)c2nc3cccc(COCc4ccccc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C25H23N3O4/c1-31-20-11-5-9-18(13-20)14-26-25(30)23-27-21-12-6-10-19(22(21)24(29)28-23)16-32-15-17-7-3-2-4-8-17/h2-13H,14-16H2,1H3,(H,26,30)(H,27,28,29)
InChIKeyBNUUXQJKDZTLFF-UHFFFAOYSA-N
MW429.48 g/mol
LogP3.58
Rot. Bonds8

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

N-[(3-methoxyphenyl)methyl]-4-oxo-5-(phenylmethoxymethyl)-3H-quinazoline-2-carboxamide (PubChem CID 135982287) 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-(phenylmethoxymethyl)-3H-quinazoline-2-carboxamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-4-oxo-5-(phenylmethoxymethyl)-3H-quinazoline-2-carboxamide
PubChem CID135982287
Molecular FormulaC25H23N3O4
Molecular Weight429.48 g/mol
Exact Mass429.17
IUPAC NameN-[(3-methoxyphenyl)methyl]-4-oxo-5-(phenylmethoxymethyl)-3H-quinazoline-2-carboxamide
SMILESCOc1cccc(CNC(=O)c2nc3cccc(COCc4ccccc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C25H23N3O4/c1-31-20-11-5-9-18(13-20)14-26-25(30)23-27-21-12-6-10-19(22(21)24(29)28-23)16-32-15-17-7-3-2-4-8-17/h2-13H,14-16H2,1H3,(H,26,30)(H,27,28,29)
InChIKeyBNUUXQJKDZTLFF-UHFFFAOYSA-N
XLogP3.58
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 ≤ 53.58
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-(phenylmethoxymethyl)-3H-quinazoline-2-carboxamide?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-4-oxo-5-(phenylmethoxymethyl)-3H-quinazoline-2-carboxamide (CID 135982287) is N-[(3-methoxyphenyl)methyl]-4-oxo-5-(phenylmethoxymethyl)-3H-quinazoline-2-carboxamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-4-oxo-5-(phenylmethoxymethyl)-3H-quinazoline-2-carboxamide?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-4-oxo-5-(phenylmethoxymethyl)-3H-quinazoline-2-carboxamide is COc1cccc(CNC(=O)c2nc3cccc(COCc4ccccc4)c3c(=O)[nH]2)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-4-oxo-5-(phenylmethoxymethyl)-3H-quinazoline-2-carboxamide?
The InChIKey is BNUUXQJKDZTLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4/c1-31-20-11-5-9-18(13-20)14-26-25(30)23-27-21-12-6-10-19(22(21)24(29)28-23)16-32-15-17-7-3-2-4-8-17/h2-13H,14-16H2,1H3,(H,26,30)(H,27,28,29).
What are the key properties of N-[(3-methoxyphenyl)methyl]-4-oxo-5-(phenylmethoxymethyl)-3H-quinazoline-2-carboxamide?
N-[(3-methoxyphenyl)methyl]-4-oxo-5-(phenylmethoxymethyl)-3H-quinazoline-2-carboxamide has a molecular weight of 429.48 g/mol, XLogP of 3.58, 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-(phenylmethoxymethyl)-3H-quinazoline-2-carboxamide is sourced from PubChem (CID 135982287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).