1-[(1R)-1-(5-bromo-2-pyridinyl)ethyl]-3-[(3S)-4-methylpent-1-yn-3-yl]urea

C14H18BrN3O — CID 100691289

IUPAC1-[(1R)-1-(5-bromo-2-pyridinyl)ethyl]-3-[(3S)-4-methylpent-1-yn-3-yl]urea
SMILESC#C[C@@H](NC(=O)N[C@H](C)c1ccc(Br)cn1)C(C)C
InChIInChI=1S/C14H18BrN3O/c1-5-12(9(2)3)18-14(19)17-10(4)13-7-6-11(15)8-16-13/h1,6-10,12H,2-4H3,(H2,17,18,19)/t10-,12-/m1/s1
InChIKeyKPZBSAJOKIDJGZ-ZYHUDNBSSA-N
MW324.22 g/mol
LogP2.86
Rot. Bonds4

About 1-[(1R)-1-(5-bromo-2-pyridinyl)ethyl]-3-[(3S)-4-methylpent-1-yn-3-yl]urea

1-[(1R)-1-(5-bromo-2-pyridinyl)ethyl]-3-[(3S)-4-methylpent-1-yn-3-yl]urea (PubChem CID 100691289) has the molecular formula C14H18BrN3O and a molecular weight of 324.22 g/mol. Its IUPAC name is 1-[(1R)-1-(5-bromo-2-pyridinyl)ethyl]-3-[(3S)-4-methylpent-1-yn-3-yl]urea.

Molecular Properties

Compound Name1-[(1R)-1-(5-bromo-2-pyridinyl)ethyl]-3-[(3S)-4-methylpent-1-yn-3-yl]urea
PubChem CID100691289
Molecular FormulaC14H18BrN3O
Molecular Weight324.22 g/mol
Exact Mass323.06
IUPAC Name1-[(1R)-1-(5-bromo-2-pyridinyl)ethyl]-3-[(3S)-4-methylpent-1-yn-3-yl]urea
SMILESC#C[C@@H](NC(=O)N[C@H](C)c1ccc(Br)cn1)C(C)C
InChIInChI=1S/C14H18BrN3O/c1-5-12(9(2)3)18-14(19)17-10(4)13-7-6-11(15)8-16-13/h1,6-10,12H,2-4H3,(H2,17,18,19)/t10-,12-/m1/s1
InChIKeyKPZBSAJOKIDJGZ-ZYHUDNBSSA-N
XLogP2.86
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(1R)-1-(5-bromo-2-pyridinyl)ethyl]-3-[(2R)-1-hydroxybutan-2-yl]urea
CID 125139850
(1S)-1-(5-bromo-2-pyridinyl)-N-methylethanamine
CID 130641134
4-bromo-N-[(1S)-1-(5-bromo-2-pyridinyl)ethyl]-1H-pyrrole-2-carboxamide
CID 100631185
1-(5-bromo-2-pyridinyl)ethanol
CID 42614288
5-bromo-N-pent-1-yn-3-ylpyridine-2-carboxamide
CID 103579168
N-[(1R)-1-(5-bromo-2-pyridinyl)ethyl]-2-[4-(5-methyl-1,2-oxazol-4-yl)phenyl]acetamide
CID 24765670
5-bromo-N-propan-2-ylpyridine-2-carboxamide
CID 26370111
[(1S)-1-(5-bromo-2-pyridinyl)ethyl]azanium chloride
CID 89251860
2-[1-(5-bromo-2-pyridinyl)ethoxy]acetic acid
CID 175512349
(2R)-2-(5-bromo-2-pyridinyl)-2-cyanoacetic acid
CID 86339070
1-(5-bromo-2-pyridinyl)-2-(methylamino)propan-1-one
CID 155973765
5-bromo-N-(1-cyanoethyl)pyridine-2-carboxamide
CID 62959350

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(5-bromo-2-pyridinyl)ethyl]-3-[(3S)-4-methylpent-1-yn-3-yl]urea?
The IUPAC name of 1-[(1R)-1-(5-bromo-2-pyridinyl)ethyl]-3-[(3S)-4-methylpent-1-yn-3-yl]urea (CID 100691289) is 1-[(1R)-1-(5-bromo-2-pyridinyl)ethyl]-3-[(3S)-4-methylpent-1-yn-3-yl]urea.
What is the SMILES notation for 1-[(1R)-1-(5-bromo-2-pyridinyl)ethyl]-3-[(3S)-4-methylpent-1-yn-3-yl]urea?
The canonical SMILES for 1-[(1R)-1-(5-bromo-2-pyridinyl)ethyl]-3-[(3S)-4-methylpent-1-yn-3-yl]urea is C#C[C@@H](NC(=O)N[C@H](C)c1ccc(Br)cn1)C(C)C.
What is the InChIKey of 1-[(1R)-1-(5-bromo-2-pyridinyl)ethyl]-3-[(3S)-4-methylpent-1-yn-3-yl]urea?
The InChIKey is KPZBSAJOKIDJGZ-ZYHUDNBSSA-N. The full InChI is InChI=1S/C14H18BrN3O/c1-5-12(9(2)3)18-14(19)17-10(4)13-7-6-11(15)8-16-13/h1,6-10,12H,2-4H3,(H2,17,18,19)/t10-,12-/m1/s1.
What are the key properties of 1-[(1R)-1-(5-bromo-2-pyridinyl)ethyl]-3-[(3S)-4-methylpent-1-yn-3-yl]urea?
1-[(1R)-1-(5-bromo-2-pyridinyl)ethyl]-3-[(3S)-4-methylpent-1-yn-3-yl]urea has a molecular weight of 324.22 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(5-bromo-2-pyridinyl)ethyl]-3-[(3S)-4-methylpent-1-yn-3-yl]urea is sourced from PubChem (CID 100691289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).