1-[(4-methoxyphenyl)methyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenylurea

C24H22N4O3 — CID 135429163

IUPAC1-[(4-methoxyphenyl)methyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenylurea
SMILESCOc1ccc(CN(Cc2nc3ccccc3c(=O)[nH]2)C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C24H22N4O3/c1-31-19-13-11-17(12-14-19)15-28(24(30)25-18-7-3-2-4-8-18)16-22-26-21-10-6-5-9-20(21)23(29)27-22/h2-14H,15-16H2,1H3,(H,25,30)(H,26,27,29)
InChIKeyXTEZXFQBNHHUBP-UHFFFAOYSA-N
MW414.47 g/mol
LogP4.17
Rot. Bonds6

About 1-[(4-methoxyphenyl)methyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenylurea

1-[(4-methoxyphenyl)methyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenylurea (PubChem CID 135429163) has the molecular formula C24H22N4O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenylurea.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenylurea
PubChem CID135429163
Molecular FormulaC24H22N4O3
Molecular Weight414.47 g/mol
Exact Mass414.17
IUPAC Name1-[(4-methoxyphenyl)methyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenylurea
SMILESCOc1ccc(CN(Cc2nc3ccccc3c(=O)[nH]2)C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C24H22N4O3/c1-31-19-13-11-17(12-14-19)15-28(24(30)25-18-7-3-2-4-8-18)16-22-26-21-10-6-5-9-20(21)23(29)27-22/h2-14H,15-16H2,1H3,(H,25,30)(H,26,27,29)
InChIKeyXTEZXFQBNHHUBP-UHFFFAOYSA-N
XLogP4.17
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenylurea?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenylurea (CID 135429163) is 1-[(4-methoxyphenyl)methyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenylurea.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenylurea?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenylurea is COc1ccc(CN(Cc2nc3ccccc3c(=O)[nH]2)C(=O)Nc2ccccc2)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenylurea?
The InChIKey is XTEZXFQBNHHUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3/c1-31-19-13-11-17(12-14-19)15-28(24(30)25-18-7-3-2-4-8-18)16-22-26-21-10-6-5-9-20(21)23(29)27-22/h2-14H,15-16H2,1H3,(H,25,30)(H,26,27,29).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenylurea?
1-[(4-methoxyphenyl)methyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenylurea has a molecular weight of 414.47 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenylurea is sourced from PubChem (CID 135429163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).