1-[1-(6-bromoquinazolin-4-yl)piperidin-4-yl]-3-phenylurea

C20H20BrN5O — CID 86946136

IUPAC1-[1-(6-bromoquinazolin-4-yl)piperidin-4-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)NC1CCN(c2ncnc3ccc(Br)cc23)CC1
InChIInChI=1S/C20H20BrN5O/c21-14-6-7-18-17(12-14)19(23-13-22-18)26-10-8-16(9-11-26)25-20(27)24-15-4-2-1-3-5-15/h1-7,12-13,16H,8-11H2,(H2,24,25,27)
InChIKeyUNXDXFMJOGQOBB-UHFFFAOYSA-N
MW426.32 g/mol
LogP4.18
Rot. Bonds3

About 1-[1-(6-bromoquinazolin-4-yl)piperidin-4-yl]-3-phenylurea

1-[1-(6-bromoquinazolin-4-yl)piperidin-4-yl]-3-phenylurea (PubChem CID 86946136) has the molecular formula C20H20BrN5O and a molecular weight of 426.32 g/mol. Its IUPAC name is 1-[1-(6-bromoquinazolin-4-yl)piperidin-4-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[1-(6-bromoquinazolin-4-yl)piperidin-4-yl]-3-phenylurea
PubChem CID86946136
Molecular FormulaC20H20BrN5O
Molecular Weight426.32 g/mol
Exact Mass425.09
IUPAC Name1-[1-(6-bromoquinazolin-4-yl)piperidin-4-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)NC1CCN(c2ncnc3ccc(Br)cc23)CC1
InChIInChI=1S/C20H20BrN5O/c21-14-6-7-18-17(12-14)19(23-13-22-18)26-10-8-16(9-11-26)25-20(27)24-15-4-2-1-3-5-15/h1-7,12-13,16H,8-11H2,(H2,24,25,27)
InChIKeyUNXDXFMJOGQOBB-UHFFFAOYSA-N
XLogP4.18
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.32
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[1-(6-bromoquinazolin-4-yl)piperidin-4-yl]-2-hydroxyacetate
CID 133398939
1-(6-bromoquinazolin-4-yl)-N-(2-methoxyphenyl)piperidine-4-carboxamide
CID 87021026
1-[1-(3,6-dimethylpyrazin-2-yl)piperidin-4-yl]-3-phenylurea
CID 91648209
1-[1-(6,7-dimethoxyquinazolin-4-yl)pyrrolidin-3-yl]-3-(4-phenoxyphenyl)urea;ethane
CID 143371154
1-(6-bromoquinazolin-4-yl)-N-(5-methyl-2-pyridinyl)piperidine-4-carboxamide
CID 87021145
1-(1-methanidylpiperidin-4-yl)-3-phenylurea;yttrium
CID 59803141
4-(4-benzylsulfonylpiperazin-1-yl)-6-bromoquinazoline
CID 87020756
N-[1-(7-bromoquinazolin-4-yl)piperidin-4-yl]-2,3-dichlorobenzamide;2,3-dichloro-N-[1-(8-chloroquinazolin-4-yl)piperidin-4-yl]benzamide
CID 161021022
1-(6-chloroquinazolin-4-yl)-N-cyclopropylpiperidine-4-carboxamide
CID 163352823
1-phenyl-3-[1-(3-propan-2-yloxypyrazin-2-yl)piperidin-4-yl]urea
CID 133468525
1-[1-[6-(4-phenoxyphenyl)pyrimidin-4-yl]piperidin-4-yl]-3-phenylurea
CID 171350703
6-bromo-4-[4-(2-fluorophenyl)piperazin-1-yl]quinazoline
CID 87020699

Frequently Asked Questions

What is the IUPAC name of 1-[1-(6-bromoquinazolin-4-yl)piperidin-4-yl]-3-phenylurea?
The IUPAC name of 1-[1-(6-bromoquinazolin-4-yl)piperidin-4-yl]-3-phenylurea (CID 86946136) is 1-[1-(6-bromoquinazolin-4-yl)piperidin-4-yl]-3-phenylurea.
What is the SMILES notation for 1-[1-(6-bromoquinazolin-4-yl)piperidin-4-yl]-3-phenylurea?
The canonical SMILES for 1-[1-(6-bromoquinazolin-4-yl)piperidin-4-yl]-3-phenylurea is O=C(Nc1ccccc1)NC1CCN(c2ncnc3ccc(Br)cc23)CC1.
What is the InChIKey of 1-[1-(6-bromoquinazolin-4-yl)piperidin-4-yl]-3-phenylurea?
The InChIKey is UNXDXFMJOGQOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN5O/c21-14-6-7-18-17(12-14)19(23-13-22-18)26-10-8-16(9-11-26)25-20(27)24-15-4-2-1-3-5-15/h1-7,12-13,16H,8-11H2,(H2,24,25,27).
What are the key properties of 1-[1-(6-bromoquinazolin-4-yl)piperidin-4-yl]-3-phenylurea?
1-[1-(6-bromoquinazolin-4-yl)piperidin-4-yl]-3-phenylurea has a molecular weight of 426.32 g/mol, XLogP of 4.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(6-bromoquinazolin-4-yl)piperidin-4-yl]-3-phenylurea is sourced from PubChem (CID 86946136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).