1-[3-[1-(6-amino-5-bromopyrimidin-4-yl)piperidin-3-yl]phenyl]-3-phenylurea

C22H23BrN6O — CID 67033605

IUPAC1-[3-[1-(6-amino-5-bromopyrimidin-4-yl)piperidin-3-yl]phenyl]-3-phenylurea
SMILESNc1ncnc(N2CCCC(c3cccc(NC(=O)Nc4ccccc4)c3)C2)c1Br
InChIInChI=1S/C22H23BrN6O/c23-19-20(24)25-14-26-21(19)29-11-5-7-16(13-29)15-6-4-10-18(12-15)28-22(30)27-17-8-2-1-3-9-17/h1-4,6,8-10,12,14,16H,5,7,11,13H2,(H2,24,25,26)(H2,27,28,30)
InChIKeyXIARMMWILSZDLQ-UHFFFAOYSA-N
MW467.37 g/mol
LogP4.85
Rot. Bonds4

About 1-[3-[1-(6-amino-5-bromopyrimidin-4-yl)piperidin-3-yl]phenyl]-3-phenylurea

1-[3-[1-(6-amino-5-bromopyrimidin-4-yl)piperidin-3-yl]phenyl]-3-phenylurea (PubChem CID 67033605) has the molecular formula C22H23BrN6O and a molecular weight of 467.37 g/mol. Its IUPAC name is 1-[3-[1-(6-amino-5-bromopyrimidin-4-yl)piperidin-3-yl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[3-[1-(6-amino-5-bromopyrimidin-4-yl)piperidin-3-yl]phenyl]-3-phenylurea
PubChem CID67033605
Molecular FormulaC22H23BrN6O
Molecular Weight467.37 g/mol
Exact Mass466.11
IUPAC Name1-[3-[1-(6-amino-5-bromopyrimidin-4-yl)piperidin-3-yl]phenyl]-3-phenylurea
SMILESNc1ncnc(N2CCCC(c3cccc(NC(=O)Nc4ccccc4)c3)C2)c1Br
InChIInChI=1S/C22H23BrN6O/c23-19-20(24)25-14-26-21(19)29-11-5-7-16(13-29)15-6-4-10-18(12-15)28-22(30)27-17-8-2-1-3-9-17/h1-4,6,8-10,12,14,16H,5,7,11,13H2,(H2,24,25,26)(H2,27,28,30)
InChIKeyXIARMMWILSZDLQ-UHFFFAOYSA-N
XLogP4.85
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.37
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-(6-amino-5-bromopyrimidin-4-yl)piperidin-3-yl]phenyl]-3-phenylurea?
The IUPAC name of 1-[3-[1-(6-amino-5-bromopyrimidin-4-yl)piperidin-3-yl]phenyl]-3-phenylurea (CID 67033605) is 1-[3-[1-(6-amino-5-bromopyrimidin-4-yl)piperidin-3-yl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[3-[1-(6-amino-5-bromopyrimidin-4-yl)piperidin-3-yl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[3-[1-(6-amino-5-bromopyrimidin-4-yl)piperidin-3-yl]phenyl]-3-phenylurea is Nc1ncnc(N2CCCC(c3cccc(NC(=O)Nc4ccccc4)c3)C2)c1Br.
What is the InChIKey of 1-[3-[1-(6-amino-5-bromopyrimidin-4-yl)piperidin-3-yl]phenyl]-3-phenylurea?
The InChIKey is XIARMMWILSZDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN6O/c23-19-20(24)25-14-26-21(19)29-11-5-7-16(13-29)15-6-4-10-18(12-15)28-22(30)27-17-8-2-1-3-9-17/h1-4,6,8-10,12,14,16H,5,7,11,13H2,(H2,24,25,26)(H2,27,28,30).
What are the key properties of 1-[3-[1-(6-amino-5-bromopyrimidin-4-yl)piperidin-3-yl]phenyl]-3-phenylurea?
1-[3-[1-(6-amino-5-bromopyrimidin-4-yl)piperidin-3-yl]phenyl]-3-phenylurea has a molecular weight of 467.37 g/mol, XLogP of 4.85, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-(6-amino-5-bromopyrimidin-4-yl)piperidin-3-yl]phenyl]-3-phenylurea is sourced from PubChem (CID 67033605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).