1-[[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]amino]-3-(3-methylphenyl)urea

C23H21N5O3 — CID 10501974

IUPAC1-[[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]amino]-3-(3-methylphenyl)urea
SMILESCOc1cccc(-n2c(NNC(=O)Nc3cccc(C)c3)nc3ccccc3c2=O)c1
InChIInChI=1S/C23H21N5O3/c1-15-7-5-8-16(13-15)24-23(30)27-26-22-25-20-12-4-3-11-19(20)21(29)28(22)17-9-6-10-18(14-17)31-2/h3-14H,1-2H3,(H,25,26)(H2,24,27,30)
InChIKeyBMUMVTUSRCNWHN-UHFFFAOYSA-N
MW415.45 g/mol
LogP3.85
Rot. Bonds5

About 1-[[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]amino]-3-(3-methylphenyl)urea

1-[[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]amino]-3-(3-methylphenyl)urea (PubChem CID 10501974) has the molecular formula C23H21N5O3 and a molecular weight of 415.45 g/mol. Its IUPAC name is 1-[[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]amino]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]amino]-3-(3-methylphenyl)urea
PubChem CID10501974
Molecular FormulaC23H21N5O3
Molecular Weight415.45 g/mol
Exact Mass415.16
IUPAC Name1-[[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]amino]-3-(3-methylphenyl)urea
SMILESCOc1cccc(-n2c(NNC(=O)Nc3cccc(C)c3)nc3ccccc3c2=O)c1
InChIInChI=1S/C23H21N5O3/c1-15-7-5-8-16(13-15)24-23(30)27-26-22-25-20-12-4-3-11-19(20)21(29)28(22)17-9-6-10-18(14-17)31-2/h3-14H,1-2H3,(H,25,26)(H2,24,27,30)
InChIKeyBMUMVTUSRCNWHN-UHFFFAOYSA-N
XLogP3.85
TPSA97.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]amino]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]amino]-3-(3-methylphenyl)urea (CID 10501974) is 1-[[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]amino]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]amino]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]amino]-3-(3-methylphenyl)urea is COc1cccc(-n2c(NNC(=O)Nc3cccc(C)c3)nc3ccccc3c2=O)c1.
What is the InChIKey of 1-[[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]amino]-3-(3-methylphenyl)urea?
The InChIKey is BMUMVTUSRCNWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3/c1-15-7-5-8-16(13-15)24-23(30)27-26-22-25-20-12-4-3-11-19(20)21(29)28(22)17-9-6-10-18(14-17)31-2/h3-14H,1-2H3,(H,25,26)(H2,24,27,30).
What are the key properties of 1-[[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]amino]-3-(3-methylphenyl)urea?
1-[[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]amino]-3-(3-methylphenyl)urea has a molecular weight of 415.45 g/mol, XLogP of 3.85, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]amino]-3-(3-methylphenyl)urea is sourced from PubChem (CID 10501974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).