[4-(4-bromoanilino)quinazolin-6-yl]urea

C15H12BrN5O — CID 127049689

IUPAC[4-(4-bromoanilino)quinazolin-6-yl]urea
SMILESNC(=O)Nc1ccc2ncnc(Nc3ccc(Br)cc3)c2c1
InChIInChI=1S/C15H12BrN5O/c16-9-1-3-10(4-2-9)20-14-12-7-11(21-15(17)22)5-6-13(12)18-8-19-14/h1-8H,(H3,17,21,22)(H,18,19,20)
InChIKeyPPRJOMHKRXELRQ-UHFFFAOYSA-N
MW358.20 g/mol
LogP3.63
Rot. Bonds3

About [4-(4-bromoanilino)quinazolin-6-yl]urea

[4-(4-bromoanilino)quinazolin-6-yl]urea (PubChem CID 127049689) has the molecular formula C15H12BrN5O and a molecular weight of 358.20 g/mol. Its IUPAC name is [4-(4-bromoanilino)quinazolin-6-yl]urea.

Molecular Properties

Compound Name[4-(4-bromoanilino)quinazolin-6-yl]urea
PubChem CID127049689
Molecular FormulaC15H12BrN5O
Molecular Weight358.20 g/mol
Exact Mass357.02
IUPAC Name[4-(4-bromoanilino)quinazolin-6-yl]urea
SMILESNC(=O)Nc1ccc2ncnc(Nc3ccc(Br)cc3)c2c1
InChIInChI=1S/C15H12BrN5O/c16-9-1-3-10(4-2-9)20-14-12-7-11(21-15(17)22)5-6-13(12)18-8-19-14/h1-8H,(H3,17,21,22)(H,18,19,20)
InChIKeyPPRJOMHKRXELRQ-UHFFFAOYSA-N
XLogP3.63
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.20
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(4-bromoanilino)quinazolin-6-yl]urea?
The IUPAC name of [4-(4-bromoanilino)quinazolin-6-yl]urea (CID 127049689) is [4-(4-bromoanilino)quinazolin-6-yl]urea.
What is the SMILES notation for [4-(4-bromoanilino)quinazolin-6-yl]urea?
The canonical SMILES for [4-(4-bromoanilino)quinazolin-6-yl]urea is NC(=O)Nc1ccc2ncnc(Nc3ccc(Br)cc3)c2c1.
What is the InChIKey of [4-(4-bromoanilino)quinazolin-6-yl]urea?
The InChIKey is PPRJOMHKRXELRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN5O/c16-9-1-3-10(4-2-9)20-14-12-7-11(21-15(17)22)5-6-13(12)18-8-19-14/h1-8H,(H3,17,21,22)(H,18,19,20).
What are the key properties of [4-(4-bromoanilino)quinazolin-6-yl]urea?
[4-(4-bromoanilino)quinazolin-6-yl]urea has a molecular weight of 358.20 g/mol, XLogP of 3.63, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromoanilino)quinazolin-6-yl]urea is sourced from PubChem (CID 127049689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).