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

C25H25N5O3 — CID 10551234

IUPAC1-(3-methylphenyl)-3-[[4-oxo-3-(3-propan-2-yloxyphenyl)quinazolin-2-yl]amino]urea
SMILESCc1cccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2cccc(OC(C)C)c2)c1
InChIInChI=1S/C25H25N5O3/c1-16(2)33-20-11-7-10-19(15-20)30-23(31)21-12-4-5-13-22(21)27-24(30)28-29-25(32)26-18-9-6-8-17(3)14-18/h4-16H,1-3H3,(H,27,28)(H2,26,29,32)
InChIKeyPZSORPIBHAIPTA-UHFFFAOYSA-N
MW443.51 g/mol
LogP4.63
Rot. Bonds6

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

1-(3-methylphenyl)-3-[[4-oxo-3-(3-propan-2-yloxyphenyl)quinazolin-2-yl]amino]urea (PubChem CID 10551234) has the molecular formula C25H25N5O3 and a molecular weight of 443.51 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-[[4-oxo-3-(3-propan-2-yloxyphenyl)quinazolin-2-yl]amino]urea.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-[[4-oxo-3-(3-propan-2-yloxyphenyl)quinazolin-2-yl]amino]urea
PubChem CID10551234
Molecular FormulaC25H25N5O3
Molecular Weight443.51 g/mol
Exact Mass443.20
IUPAC Name1-(3-methylphenyl)-3-[[4-oxo-3-(3-propan-2-yloxyphenyl)quinazolin-2-yl]amino]urea
SMILESCc1cccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2cccc(OC(C)C)c2)c1
InChIInChI=1S/C25H25N5O3/c1-16(2)33-20-11-7-10-19(15-20)30-23(31)21-12-4-5-13-22(21)27-24(30)28-29-25(32)26-18-9-6-8-17(3)14-18/h4-16H,1-3H3,(H,27,28)(H2,26,29,32)
InChIKeyPZSORPIBHAIPTA-UHFFFAOYSA-N
XLogP4.63
TPSA97.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 54.63
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-methylphenyl)-3-[[4-oxo-3-(3-propan-2-yloxyphenyl)quinazolin-2-yl]amino]urea?
The IUPAC name of 1-(3-methylphenyl)-3-[[4-oxo-3-(3-propan-2-yloxyphenyl)quinazolin-2-yl]amino]urea (CID 10551234) is 1-(3-methylphenyl)-3-[[4-oxo-3-(3-propan-2-yloxyphenyl)quinazolin-2-yl]amino]urea.
What is the SMILES notation for 1-(3-methylphenyl)-3-[[4-oxo-3-(3-propan-2-yloxyphenyl)quinazolin-2-yl]amino]urea?
The canonical SMILES for 1-(3-methylphenyl)-3-[[4-oxo-3-(3-propan-2-yloxyphenyl)quinazolin-2-yl]amino]urea is Cc1cccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2cccc(OC(C)C)c2)c1.
What is the InChIKey of 1-(3-methylphenyl)-3-[[4-oxo-3-(3-propan-2-yloxyphenyl)quinazolin-2-yl]amino]urea?
The InChIKey is PZSORPIBHAIPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3/c1-16(2)33-20-11-7-10-19(15-20)30-23(31)21-12-4-5-13-22(21)27-24(30)28-29-25(32)26-18-9-6-8-17(3)14-18/h4-16H,1-3H3,(H,27,28)(H2,26,29,32).
What are the key properties of 1-(3-methylphenyl)-3-[[4-oxo-3-(3-propan-2-yloxyphenyl)quinazolin-2-yl]amino]urea?
1-(3-methylphenyl)-3-[[4-oxo-3-(3-propan-2-yloxyphenyl)quinazolin-2-yl]amino]urea has a molecular weight of 443.51 g/mol, XLogP of 4.63, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-[[4-oxo-3-(3-propan-2-yloxyphenyl)quinazolin-2-yl]amino]urea is sourced from PubChem (CID 10551234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).