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

C23H19N3O4 — CID 135996006

IUPACN-[(3-methoxyphenyl)methyl]-4-oxo-5-phenoxy-3H-quinazoline-2-carboxamide
SMILESCOc1cccc(CNC(=O)c2nc3cccc(Oc4ccccc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C23H19N3O4/c1-29-17-10-5-7-15(13-17)14-24-23(28)21-25-18-11-6-12-19(20(18)22(27)26-21)30-16-8-3-2-4-9-16/h2-13H,14H2,1H3,(H,24,28)(H,25,26,27)
InChIKeyYYTBKOFXYKJOTN-UHFFFAOYSA-N
MW401.42 g/mol
LogP3.65
Rot. Bonds6

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

N-[(3-methoxyphenyl)methyl]-4-oxo-5-phenoxy-3H-quinazoline-2-carboxamide (PubChem CID 135996006) has the molecular formula C23H19N3O4 and a molecular weight of 401.42 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-4-oxo-5-phenoxy-3H-quinazoline-2-carboxamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-4-oxo-5-phenoxy-3H-quinazoline-2-carboxamide
PubChem CID135996006
Molecular FormulaC23H19N3O4
Molecular Weight401.42 g/mol
Exact Mass401.14
IUPAC NameN-[(3-methoxyphenyl)methyl]-4-oxo-5-phenoxy-3H-quinazoline-2-carboxamide
SMILESCOc1cccc(CNC(=O)c2nc3cccc(Oc4ccccc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C23H19N3O4/c1-29-17-10-5-7-15(13-17)14-24-23(28)21-25-18-11-6-12-19(20(18)22(27)26-21)30-16-8-3-2-4-9-16/h2-13H,14H2,1H3,(H,24,28)(H,25,26,27)
InChIKeyYYTBKOFXYKJOTN-UHFFFAOYSA-N
XLogP3.65
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 53.65
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-phenoxy-3H-quinazoline-2-carboxamide?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-4-oxo-5-phenoxy-3H-quinazoline-2-carboxamide (CID 135996006) is N-[(3-methoxyphenyl)methyl]-4-oxo-5-phenoxy-3H-quinazoline-2-carboxamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-4-oxo-5-phenoxy-3H-quinazoline-2-carboxamide?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-4-oxo-5-phenoxy-3H-quinazoline-2-carboxamide is COc1cccc(CNC(=O)c2nc3cccc(Oc4ccccc4)c3c(=O)[nH]2)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-4-oxo-5-phenoxy-3H-quinazoline-2-carboxamide?
The InChIKey is YYTBKOFXYKJOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4/c1-29-17-10-5-7-15(13-17)14-24-23(28)21-25-18-11-6-12-19(20(18)22(27)26-21)30-16-8-3-2-4-9-16/h2-13H,14H2,1H3,(H,24,28)(H,25,26,27).
What are the key properties of N-[(3-methoxyphenyl)methyl]-4-oxo-5-phenoxy-3H-quinazoline-2-carboxamide?
N-[(3-methoxyphenyl)methyl]-4-oxo-5-phenoxy-3H-quinazoline-2-carboxamide has a molecular weight of 401.42 g/mol, XLogP of 3.65, 6 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-phenoxy-3H-quinazoline-2-carboxamide is sourced from PubChem (CID 135996006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).