1-[(1R)-1-(5-bromo-2-pyridinyl)ethyl]-3-[(2R)-1-hydroxybutan-2-yl]urea

C12H18BrN3O2 — CID 125139850

IUPAC1-[(1R)-1-(5-bromo-2-pyridinyl)ethyl]-3-[(2R)-1-hydroxybutan-2-yl]urea
SMILESCC[C@H](CO)NC(=O)N[C@H](C)c1ccc(Br)cn1
InChIInChI=1S/C12H18BrN3O2/c1-3-10(7-17)16-12(18)15-8(2)11-5-4-9(13)6-14-11/h4-6,8,10,17H,3,7H2,1-2H3,(H2,15,16,18)/t8-,10-/m1/s1
InChIKeyIVVHYDRWEAKOKS-PSASIEDQSA-N
MW316.20 g/mol
LogP1.98
Rot. Bonds5

About 1-[(1R)-1-(5-bromo-2-pyridinyl)ethyl]-3-[(2R)-1-hydroxybutan-2-yl]urea

1-[(1R)-1-(5-bromo-2-pyridinyl)ethyl]-3-[(2R)-1-hydroxybutan-2-yl]urea (PubChem CID 125139850) has the molecular formula C12H18BrN3O2 and a molecular weight of 316.20 g/mol. Its IUPAC name is 1-[(1R)-1-(5-bromo-2-pyridinyl)ethyl]-3-[(2R)-1-hydroxybutan-2-yl]urea.

Molecular Properties

Compound Name1-[(1R)-1-(5-bromo-2-pyridinyl)ethyl]-3-[(2R)-1-hydroxybutan-2-yl]urea
PubChem CID125139850
Molecular FormulaC12H18BrN3O2
Molecular Weight316.20 g/mol
Exact Mass315.06
IUPAC Name1-[(1R)-1-(5-bromo-2-pyridinyl)ethyl]-3-[(2R)-1-hydroxybutan-2-yl]urea
SMILESCC[C@H](CO)NC(=O)N[C@H](C)c1ccc(Br)cn1
InChIInChI=1S/C12H18BrN3O2/c1-3-10(7-17)16-12(18)15-8(2)11-5-4-9(13)6-14-11/h4-6,8,10,17H,3,7H2,1-2H3,(H2,15,16,18)/t8-,10-/m1/s1
InChIKeyIVVHYDRWEAKOKS-PSASIEDQSA-N
XLogP1.98
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[(1R)-1-(5-bromo-2-pyridinyl)ethyl]-3-[(2R)-1-hydroxybutan-2-yl]urea with MolForge

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Related Compounds

1-[(1R)-1-(5-bromo-2-pyridinyl)ethyl]-3-[(3S)-4-methylpent-1-yn-3-yl]urea
CID 100691289
5-bromo-N-(1-chlorobutan-2-yl)pyridine-2-carboxamide
CID 114294391
1-(1-hydroxybutan-2-yl)-3-[1-(4-methylphenyl)ethyl]urea
CID 110901106
2-[(5-bromo-2-pyridinyl)amino]butan-1-ol
CID 43500164
1-[1-(4-ethoxyphenyl)ethyl]-3-(1-hydroxybutan-2-yl)urea
CID 110892427
5-bromo-2-chloro-N-[(2R)-1-hydroxybutan-2-yl]pyridine-3-carboxamide
CID 103919732
(1S)-1-(5-bromo-2-pyridinyl)-N-methylethanamine
CID 130641134
1-[1-(3,5-dimethylphenyl)ethyl]-3-(1-hydroxybutan-2-yl)urea
CID 111108490
1-[2-(4-bromophenyl)ethyl]-3-(1-hydroxybutan-2-yl)urea
CID 108902377
4-bromo-N-[(1S)-1-(5-bromo-2-pyridinyl)ethyl]-1H-pyrrole-2-carboxamide
CID 100631185
1-[(2S)-1-hydroxybutan-2-yl]-3-[(1R)-1-(4-pyridin-3-ylphenyl)ethyl]urea
CID 97096200
2,5-dibromo-N-(1-hydroxybutan-2-yl)benzamide
CID 114371947

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(5-bromo-2-pyridinyl)ethyl]-3-[(2R)-1-hydroxybutan-2-yl]urea?
The IUPAC name of 1-[(1R)-1-(5-bromo-2-pyridinyl)ethyl]-3-[(2R)-1-hydroxybutan-2-yl]urea (CID 125139850) is 1-[(1R)-1-(5-bromo-2-pyridinyl)ethyl]-3-[(2R)-1-hydroxybutan-2-yl]urea.
What is the SMILES notation for 1-[(1R)-1-(5-bromo-2-pyridinyl)ethyl]-3-[(2R)-1-hydroxybutan-2-yl]urea?
The canonical SMILES for 1-[(1R)-1-(5-bromo-2-pyridinyl)ethyl]-3-[(2R)-1-hydroxybutan-2-yl]urea is CC[C@H](CO)NC(=O)N[C@H](C)c1ccc(Br)cn1.
What is the InChIKey of 1-[(1R)-1-(5-bromo-2-pyridinyl)ethyl]-3-[(2R)-1-hydroxybutan-2-yl]urea?
The InChIKey is IVVHYDRWEAKOKS-PSASIEDQSA-N. The full InChI is InChI=1S/C12H18BrN3O2/c1-3-10(7-17)16-12(18)15-8(2)11-5-4-9(13)6-14-11/h4-6,8,10,17H,3,7H2,1-2H3,(H2,15,16,18)/t8-,10-/m1/s1.
What are the key properties of 1-[(1R)-1-(5-bromo-2-pyridinyl)ethyl]-3-[(2R)-1-hydroxybutan-2-yl]urea?
1-[(1R)-1-(5-bromo-2-pyridinyl)ethyl]-3-[(2R)-1-hydroxybutan-2-yl]urea has a molecular weight of 316.20 g/mol, XLogP of 1.98, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(5-bromo-2-pyridinyl)ethyl]-3-[(2R)-1-hydroxybutan-2-yl]urea is sourced from PubChem (CID 125139850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).