1-[4-(bromomethyl)-3-fluoro-2-pyridinyl]-3-ethylurea

C9H11BrFN3O — CID 172603472

IUPAC1-[4-(bromomethyl)-3-fluoro-2-pyridinyl]-3-ethylurea
SMILESCCNC(=O)Nc1nccc(CBr)c1F
InChIInChI=1S/C9H11BrFN3O/c1-2-12-9(15)14-8-7(11)6(5-10)3-4-13-8/h3-4H,2,5H2,1H3,(H2,12,13,14,15)
InChIKeyOQWXZQRUITVMPR-UHFFFAOYSA-N
MW276.11 g/mol
LogP2.26
Rot. Bonds3

About 1-[4-(bromomethyl)-3-fluoro-2-pyridinyl]-3-ethylurea

1-[4-(bromomethyl)-3-fluoro-2-pyridinyl]-3-ethylurea (PubChem CID 172603472) has the molecular formula C9H11BrFN3O and a molecular weight of 276.11 g/mol. Its IUPAC name is 1-[4-(bromomethyl)-3-fluoro-2-pyridinyl]-3-ethylurea.

Molecular Properties

Compound Name1-[4-(bromomethyl)-3-fluoro-2-pyridinyl]-3-ethylurea
PubChem CID172603472
Molecular FormulaC9H11BrFN3O
Molecular Weight276.11 g/mol
Exact Mass275.01
IUPAC Name1-[4-(bromomethyl)-3-fluoro-2-pyridinyl]-3-ethylurea
SMILESCCNC(=O)Nc1nccc(CBr)c1F
InChIInChI=1S/C9H11BrFN3O/c1-2-12-9(15)14-8-7(11)6(5-10)3-4-13-8/h3-4H,2,5H2,1H3,(H2,12,13,14,15)
InChIKeyOQWXZQRUITVMPR-UHFFFAOYSA-N
XLogP2.26
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.11
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-fluoro-4-(hydroxymethyl)-2-pyridinyl]acetamide;methanesulfonic acid
CID 170992838
1-(2-bromo-4-pyridinyl)-3-ethylurea
CID 130673791
ethane;1-ethyl-3-(4-methyl-2-pyridinyl)urea
CID 170575881
(2-acetamido-3-fluoro-4-pyridinyl)methyl methyl carbonate
CID 156808791
1-(4-bromo-2,3-difluorophenyl)-3-ethylurea
CID 66687850
2-(ethylamino)-3-fluoro-N-[(3-methyl-4-pyridinyl)methyl]pyridine-4-carboxamide
CID 105387704
4-(ethylaminomethyl)-3-fluoro-N-(3-methyl-2-propan-2-ylbutyl)pyridin-2-amine
CID 102915247
tert-butyl N-[4-(bromomethyl)-3-fluoro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 174161634
2-(ethylamino)-3-fluoro-N-propan-2-yl-N-propylpyridine-4-carboxamide
CID 105384784
N-[1-(ethylamino)-1-oxopropan-2-yl]-3-fluoro-2-(methylamino)pyridine-4-carboxamide
CID 105385912
2-(ethylamino)-3-fluoro-N-(4-methylsulfanylphenyl)pyridine-4-carboxamide
CID 105384074
N-(2,2-difluoroethyl)-2-(ethylamino)-3-fluoropyridine-4-carboxamide
CID 105387079

Frequently Asked Questions

What is the IUPAC name of 1-[4-(bromomethyl)-3-fluoro-2-pyridinyl]-3-ethylurea?
The IUPAC name of 1-[4-(bromomethyl)-3-fluoro-2-pyridinyl]-3-ethylurea (CID 172603472) is 1-[4-(bromomethyl)-3-fluoro-2-pyridinyl]-3-ethylurea.
What is the SMILES notation for 1-[4-(bromomethyl)-3-fluoro-2-pyridinyl]-3-ethylurea?
The canonical SMILES for 1-[4-(bromomethyl)-3-fluoro-2-pyridinyl]-3-ethylurea is CCNC(=O)Nc1nccc(CBr)c1F.
What is the InChIKey of 1-[4-(bromomethyl)-3-fluoro-2-pyridinyl]-3-ethylurea?
The InChIKey is OQWXZQRUITVMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrFN3O/c1-2-12-9(15)14-8-7(11)6(5-10)3-4-13-8/h3-4H,2,5H2,1H3,(H2,12,13,14,15).
What are the key properties of 1-[4-(bromomethyl)-3-fluoro-2-pyridinyl]-3-ethylurea?
1-[4-(bromomethyl)-3-fluoro-2-pyridinyl]-3-ethylurea has a molecular weight of 276.11 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(bromomethyl)-3-fluoro-2-pyridinyl]-3-ethylurea is sourced from PubChem (CID 172603472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).