1-benzyl-3-[4-[3-(3-bromophenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-yl]urea

C25H18BrN5O2 — CID 10207177

IUPAC1-benzyl-3-[4-[3-(3-bromophenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-yl]urea
SMILESO=C(NCc1ccccc1)Nc1nccc(-c2ccc3noc(-c4cccc(Br)c4)c3c2)n1
InChIInChI=1S/C25H18BrN5O2/c26-19-8-4-7-18(13-19)23-20-14-17(9-10-22(20)31-33-23)21-11-12-27-24(29-21)30-25(32)28-15-16-5-2-1-3-6-16/h1-14H,15H2,(H2,27,28,29,30,32)
InChIKeyCTRYJVNEBMKTIU-UHFFFAOYSA-N
MW500.36 g/mol
LogP6.04
Rot. Bonds5

About 1-benzyl-3-[4-[3-(3-bromophenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-yl]urea

1-benzyl-3-[4-[3-(3-bromophenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-yl]urea (PubChem CID 10207177) has the molecular formula C25H18BrN5O2 and a molecular weight of 500.36 g/mol. Its IUPAC name is 1-benzyl-3-[4-[3-(3-bromophenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-yl]urea.

Molecular Properties

Compound Name1-benzyl-3-[4-[3-(3-bromophenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-yl]urea
PubChem CID10207177
Molecular FormulaC25H18BrN5O2
Molecular Weight500.36 g/mol
Exact Mass499.06
IUPAC Name1-benzyl-3-[4-[3-(3-bromophenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-yl]urea
SMILESO=C(NCc1ccccc1)Nc1nccc(-c2ccc3noc(-c4cccc(Br)c4)c3c2)n1
InChIInChI=1S/C25H18BrN5O2/c26-19-8-4-7-18(13-19)23-20-14-17(9-10-22(20)31-33-23)21-11-12-27-24(29-21)30-25(32)28-15-16-5-2-1-3-6-16/h1-14H,15H2,(H2,27,28,29,30,32)
InChIKeyCTRYJVNEBMKTIU-UHFFFAOYSA-N
XLogP6.04
TPSA92.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.36
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[3-(3-bromophenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-yl]acetamide
CID 22632293
N-(4-fluorophenyl)-4-(3-phenyl-2,1-benzoxazol-5-yl)pyrimidin-2-amine
CID 10134485
1-[(3-bromophenyl)methyl]-3-pyrimidin-2-ylurea
CID 108898870
[3-[3-[5-(2-aminopyrimidin-4-yl)-2,1-benzoxazol-3-yl]phenyl]phenyl]methanol
CID 10271945
1-benzyl-3-[4-(4-methylphenyl)-6-phenylpyrimidin-2-yl]urea
CID 177386987
4-[[4-(3-pyridin-3-yl-2,1-benzoxazol-5-yl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 10366169
N-[(3-bromophenyl)methyl]-2-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenoxy]acetamide
CID 25238040
3-[4-(3-bromophenyl)pyrimidin-2-yl]-2,2-dimethylpropanoic acid
CID 116900061
1-[(3-bromophenyl)methyl]-3-naphthalen-1-ylurea
CID 108884702
3,5-diphenyl-2,1-benzoxazole
CID 15446367
N-[[2-(2-oxopyrrolidin-1-yl)-4-pyridinyl]methyl]-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 122246090
1-[2-(3-bromophenyl)ethyl]-3-pyrimidin-2-ylurea
CID 108901668

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[4-[3-(3-bromophenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-yl]urea?
The IUPAC name of 1-benzyl-3-[4-[3-(3-bromophenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-yl]urea (CID 10207177) is 1-benzyl-3-[4-[3-(3-bromophenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-yl]urea.
What is the SMILES notation for 1-benzyl-3-[4-[3-(3-bromophenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-yl]urea?
The canonical SMILES for 1-benzyl-3-[4-[3-(3-bromophenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-yl]urea is O=C(NCc1ccccc1)Nc1nccc(-c2ccc3noc(-c4cccc(Br)c4)c3c2)n1.
What is the InChIKey of 1-benzyl-3-[4-[3-(3-bromophenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-yl]urea?
The InChIKey is CTRYJVNEBMKTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrN5O2/c26-19-8-4-7-18(13-19)23-20-14-17(9-10-22(20)31-33-23)21-11-12-27-24(29-21)30-25(32)28-15-16-5-2-1-3-6-16/h1-14H,15H2,(H2,27,28,29,30,32).
What are the key properties of 1-benzyl-3-[4-[3-(3-bromophenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-yl]urea?
1-benzyl-3-[4-[3-(3-bromophenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-yl]urea has a molecular weight of 500.36 g/mol, XLogP of 6.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[4-[3-(3-bromophenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-yl]urea is sourced from PubChem (CID 10207177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).