1-(2-bromophenyl)-3-[(3R)-1-(5-methyl-2-pyridinyl)pyrrolidin-3-yl]urea

C17H19BrN4O — CID 24768251

IUPAC1-(2-bromophenyl)-3-[(3R)-1-(5-methyl-2-pyridinyl)pyrrolidin-3-yl]urea
SMILESCc1ccc(N2CC[C@@H](NC(=O)Nc3ccccc3Br)C2)nc1
InChIInChI=1S/C17H19BrN4O/c1-12-6-7-16(19-10-12)22-9-8-13(11-22)20-17(23)21-15-5-3-2-4-14(15)18/h2-7,10,13H,8-9,11H2,1H3,(H2,20,21,23)/t13-/m1/s1
InChIKeyMSVKDRHEWVZYBQ-CYBMUJFWSA-N
MW375.27 g/mol
LogP3.55
Rot. Bonds3

About 1-(2-bromophenyl)-3-[(3R)-1-(5-methyl-2-pyridinyl)pyrrolidin-3-yl]urea

1-(2-bromophenyl)-3-[(3R)-1-(5-methyl-2-pyridinyl)pyrrolidin-3-yl]urea (PubChem CID 24768251) has the molecular formula C17H19BrN4O and a molecular weight of 375.27 g/mol. Its IUPAC name is 1-(2-bromophenyl)-3-[(3R)-1-(5-methyl-2-pyridinyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(2-bromophenyl)-3-[(3R)-1-(5-methyl-2-pyridinyl)pyrrolidin-3-yl]urea
PubChem CID24768251
Molecular FormulaC17H19BrN4O
Molecular Weight375.27 g/mol
Exact Mass374.07
IUPAC Name1-(2-bromophenyl)-3-[(3R)-1-(5-methyl-2-pyridinyl)pyrrolidin-3-yl]urea
SMILESCc1ccc(N2CC[C@@H](NC(=O)Nc3ccccc3Br)C2)nc1
InChIInChI=1S/C17H19BrN4O/c1-12-6-7-16(19-10-12)22-9-8-13(11-22)20-17(23)21-15-5-3-2-4-14(15)18/h2-7,10,13H,8-9,11H2,1H3,(H2,20,21,23)/t13-/m1/s1
InChIKeyMSVKDRHEWVZYBQ-CYBMUJFWSA-N
XLogP3.55
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.27
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-3-[(3R)-1-(5-methyl-2-pyridinyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-(2-bromophenyl)-3-[(3R)-1-(5-methyl-2-pyridinyl)pyrrolidin-3-yl]urea (CID 24768251) is 1-(2-bromophenyl)-3-[(3R)-1-(5-methyl-2-pyridinyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(2-bromophenyl)-3-[(3R)-1-(5-methyl-2-pyridinyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-(2-bromophenyl)-3-[(3R)-1-(5-methyl-2-pyridinyl)pyrrolidin-3-yl]urea is Cc1ccc(N2CC[C@@H](NC(=O)Nc3ccccc3Br)C2)nc1.
What is the InChIKey of 1-(2-bromophenyl)-3-[(3R)-1-(5-methyl-2-pyridinyl)pyrrolidin-3-yl]urea?
The InChIKey is MSVKDRHEWVZYBQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H19BrN4O/c1-12-6-7-16(19-10-12)22-9-8-13(11-22)20-17(23)21-15-5-3-2-4-14(15)18/h2-7,10,13H,8-9,11H2,1H3,(H2,20,21,23)/t13-/m1/s1.
What are the key properties of 1-(2-bromophenyl)-3-[(3R)-1-(5-methyl-2-pyridinyl)pyrrolidin-3-yl]urea?
1-(2-bromophenyl)-3-[(3R)-1-(5-methyl-2-pyridinyl)pyrrolidin-3-yl]urea has a molecular weight of 375.27 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-3-[(3R)-1-(5-methyl-2-pyridinyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 24768251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).