1-(3-methoxyphenyl)-3-[[4-oxo-3-(3-propan-2-yloxyphenyl)quinazolin-2-yl]amino]urea

C25H25N5O4 — CID 10504136

IUPAC1-(3-methoxyphenyl)-3-[[4-oxo-3-(3-propan-2-yloxyphenyl)quinazolin-2-yl]amino]urea
SMILESCOc1cccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2cccc(OC(C)C)c2)c1
InChIInChI=1S/C25H25N5O4/c1-16(2)34-20-11-7-9-18(15-20)30-23(31)21-12-4-5-13-22(21)27-24(30)28-29-25(32)26-17-8-6-10-19(14-17)33-3/h4-16H,1-3H3,(H,27,28)(H2,26,29,32)
InChIKeyQWUOJZKXQRFGRI-UHFFFAOYSA-N
MW459.51 g/mol
LogP4.33
Rot. Bonds7

About 1-(3-methoxyphenyl)-3-[[4-oxo-3-(3-propan-2-yloxyphenyl)quinazolin-2-yl]amino]urea

1-(3-methoxyphenyl)-3-[[4-oxo-3-(3-propan-2-yloxyphenyl)quinazolin-2-yl]amino]urea (PubChem CID 10504136) has the molecular formula C25H25N5O4 and a molecular weight of 459.51 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-[[4-oxo-3-(3-propan-2-yloxyphenyl)quinazolin-2-yl]amino]urea.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-3-[[4-oxo-3-(3-propan-2-yloxyphenyl)quinazolin-2-yl]amino]urea
PubChem CID10504136
Molecular FormulaC25H25N5O4
Molecular Weight459.51 g/mol
Exact Mass459.19
IUPAC Name1-(3-methoxyphenyl)-3-[[4-oxo-3-(3-propan-2-yloxyphenyl)quinazolin-2-yl]amino]urea
SMILESCOc1cccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2cccc(OC(C)C)c2)c1
InChIInChI=1S/C25H25N5O4/c1-16(2)34-20-11-7-9-18(15-20)30-23(31)21-12-4-5-13-22(21)27-24(30)28-29-25(32)26-17-8-6-10-19(14-17)33-3/h4-16H,1-3H3,(H,27,28)(H2,26,29,32)
InChIKeyQWUOJZKXQRFGRI-UHFFFAOYSA-N
XLogP4.33
TPSA106.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-methoxyphenyl)-3-[[4-oxo-3-(3-propan-2-yloxyphenyl)quinazolin-2-yl]amino]urea?
The IUPAC name of 1-(3-methoxyphenyl)-3-[[4-oxo-3-(3-propan-2-yloxyphenyl)quinazolin-2-yl]amino]urea (CID 10504136) is 1-(3-methoxyphenyl)-3-[[4-oxo-3-(3-propan-2-yloxyphenyl)quinazolin-2-yl]amino]urea.
What is the SMILES notation for 1-(3-methoxyphenyl)-3-[[4-oxo-3-(3-propan-2-yloxyphenyl)quinazolin-2-yl]amino]urea?
The canonical SMILES for 1-(3-methoxyphenyl)-3-[[4-oxo-3-(3-propan-2-yloxyphenyl)quinazolin-2-yl]amino]urea is COc1cccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2cccc(OC(C)C)c2)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-3-[[4-oxo-3-(3-propan-2-yloxyphenyl)quinazolin-2-yl]amino]urea?
The InChIKey is QWUOJZKXQRFGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O4/c1-16(2)34-20-11-7-9-18(15-20)30-23(31)21-12-4-5-13-22(21)27-24(30)28-29-25(32)26-17-8-6-10-19(14-17)33-3/h4-16H,1-3H3,(H,27,28)(H2,26,29,32).
What are the key properties of 1-(3-methoxyphenyl)-3-[[4-oxo-3-(3-propan-2-yloxyphenyl)quinazolin-2-yl]amino]urea?
1-(3-methoxyphenyl)-3-[[4-oxo-3-(3-propan-2-yloxyphenyl)quinazolin-2-yl]amino]urea has a molecular weight of 459.51 g/mol, XLogP of 4.33, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-3-[[4-oxo-3-(3-propan-2-yloxyphenyl)quinazolin-2-yl]amino]urea is sourced from PubChem (CID 10504136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).