[4-(bromomethyl)thiophen-2-yl]-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone

C18H22BrN3OS — CID 118654253

IUPAC[4-(bromomethyl)thiophen-2-yl]-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone
SMILESCC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(CBr)cs2)C[C@@H]1C
InChIInChI=1S/C18H22BrN3OS/c1-3-13-6-14(4-11(13)2)22-18-15(8-20-10-21-18)17(23)16-5-12(7-19)9-24-16/h5,8-11,13-14H,3-4,6-7H2,1-2H3,(H,20,21,22)/t11-,13-,14-/m0/s1
InChIKeyKIUQZDDADWAJQH-UBHSHLNASA-N
MW408.37 g/mol
LogP4.90
Rot. Bonds6

About [4-(bromomethyl)thiophen-2-yl]-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone

[4-(bromomethyl)thiophen-2-yl]-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone (PubChem CID 118654253) has the molecular formula C18H22BrN3OS and a molecular weight of 408.37 g/mol. Its IUPAC name is [4-(bromomethyl)thiophen-2-yl]-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[4-(bromomethyl)thiophen-2-yl]-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone
PubChem CID118654253
Molecular FormulaC18H22BrN3OS
Molecular Weight408.37 g/mol
Exact Mass407.07
IUPAC Name[4-(bromomethyl)thiophen-2-yl]-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone
SMILESCC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(CBr)cs2)C[C@@H]1C
InChIInChI=1S/C18H22BrN3OS/c1-3-13-6-14(4-11(13)2)22-18-15(8-20-10-21-18)17(23)16-5-12(7-19)9-24-16/h5,8-11,13-14H,3-4,6-7H2,1-2H3,(H,20,21,22)/t11-,13-,14-/m0/s1
InChIKeyKIUQZDDADWAJQH-UBHSHLNASA-N
XLogP4.90
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.37
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5-bromofuran-2-yl)-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone
CID 118654316
[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]-[4-[2-(2-methoxyphenyl)ethyl]thiophen-2-yl]methanone
CID 118654268
[4-(chloromethyl)-5-methylthiophen-2-yl]-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;[4-(chloromethyl)-5-methylthiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;methane
CID 159499694
[4-[1-(3-bromophenyl)-1-trimethylsilyloxyethyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone
CID 158218770
[(1R,2S,4R)-4-[[5-[4-[(3-bromophenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1S,2S,4S)-4-[[5-[4-[(3-bromophenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-methylcyclopentyl]methyl sulfamate;[4-[(3-bromophenyl)methyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;methane;sulfamoyl chloride
CID 162160467
1-[2-chloro-5-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidine-5-carbonyl]thiophen-3-yl]ethanone
CID 118654238
[(1R,2S,4R)-4-[[5-[4-[(3-bromophenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118639030
[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]-[4-(methoxymethyl)furan-2-yl]methanone
CID 118654209
[4-[[3-(aminosulfanyloxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[4-(methoxymethyl)thiophen-2-yl]methanone
CID 144991795
[(1R,2S,4R)-2-hydroxy-4-[[5-[4-[(4-methylpyrazol-1-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methylsulfamic acid
CID 118628996
[(1R,3S)-3-[[5-[4-(hydroxymethyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 139354504
[(1R,2S,4R)-4-[[5-(4-acetylthiophene-2-carbonyl)pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118639315

Frequently Asked Questions

What is the IUPAC name of [4-(bromomethyl)thiophen-2-yl]-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone?
The IUPAC name of [4-(bromomethyl)thiophen-2-yl]-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone (CID 118654253) is [4-(bromomethyl)thiophen-2-yl]-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone.
What is the SMILES notation for [4-(bromomethyl)thiophen-2-yl]-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone?
The canonical SMILES for [4-(bromomethyl)thiophen-2-yl]-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone is CC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(CBr)cs2)C[C@@H]1C.
What is the InChIKey of [4-(bromomethyl)thiophen-2-yl]-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone?
The InChIKey is KIUQZDDADWAJQH-UBHSHLNASA-N. The full InChI is InChI=1S/C18H22BrN3OS/c1-3-13-6-14(4-11(13)2)22-18-15(8-20-10-21-18)17(23)16-5-12(7-19)9-24-16/h5,8-11,13-14H,3-4,6-7H2,1-2H3,(H,20,21,22)/t11-,13-,14-/m0/s1.
What are the key properties of [4-(bromomethyl)thiophen-2-yl]-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone?
[4-(bromomethyl)thiophen-2-yl]-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone has a molecular weight of 408.37 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(bromomethyl)thiophen-2-yl]-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone is sourced from PubChem (CID 118654253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).