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

C17H20BrN3O2 — CID 118654316

IUPAC(5-bromofuran-2-yl)-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone
SMILESCC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccc(Br)o2)C[C@@H]1C
InChIInChI=1S/C17H20BrN3O2/c1-3-11-7-12(6-10(11)2)21-17-13(8-19-9-20-17)16(22)14-4-5-15(18)23-14/h4-5,8-12H,3,6-7H2,1-2H3,(H,19,20,21)/t10-,11-,12-/m0/s1
InChIKeyAJOHDOPMZQRNMI-SRVKXCTJSA-N
MW378.27 g/mol
LogP4.30
Rot. Bonds5

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

(5-bromofuran-2-yl)-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone (PubChem CID 118654316) has the molecular formula C17H20BrN3O2 and a molecular weight of 378.27 g/mol. Its IUPAC name is (5-bromofuran-2-yl)-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name(5-bromofuran-2-yl)-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone
PubChem CID118654316
Molecular FormulaC17H20BrN3O2
Molecular Weight378.27 g/mol
Exact Mass377.07
IUPAC Name(5-bromofuran-2-yl)-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone
SMILESCC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccc(Br)o2)C[C@@H]1C
InChIInChI=1S/C17H20BrN3O2/c1-3-11-7-12(6-10(11)2)21-17-13(8-19-9-20-17)16(22)14-4-5-15(18)23-14/h4-5,8-12H,3,6-7H2,1-2H3,(H,19,20,21)/t10-,11-,12-/m0/s1
InChIKeyAJOHDOPMZQRNMI-SRVKXCTJSA-N
XLogP4.30
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.27
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(bromomethyl)thiophen-2-yl]-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone
CID 118654253
[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]-[4-(methoxymethyl)furan-2-yl]methanone
CID 118654209
[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
[5-chloro-4-[(3-chlorophenyl)-hydroxymethyl]furan-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone
CID 159460921
[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]-[4-[tri(propan-2-yl)silyloxymethyl]furan-2-yl]methanone
CID 159541879
1-[2-chloro-5-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidine-5-carbonyl]thiophen-3-yl]ethanone
CID 118654238
[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]-[4-[2-(2-methoxyphenyl)ethyl]thiophen-2-yl]methanone
CID 118654268
[4-[1-(3-bromophenyl)-1-trimethylsilyloxyethyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone
CID 158218770
[4-[[3-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-(5-phenylsulfanylfuran-2-yl)methanone
CID 144991368
[(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
[(1R,2S,4R)-4-[[5-(4-acetyl-5-chlorothiophene-2-carbonyl)pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;1-[2-chloro-5-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidine-5-carbonyl]thiophen-3-yl]ethanone;[5-chloro-4-(1-hydroxyethyl)thiophen-2-yl]-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;1-[2-chloro-5-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidine-5-carbonyl]thiophen-3-yl]ethanone;ethanol
CID 159229244
4-[(2-methylcyclopropyl)amino]pyrimidine-5-carboxylic acid
CID 130484563

Frequently Asked Questions

What is the IUPAC name of (5-bromofuran-2-yl)-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone?
The IUPAC name of (5-bromofuran-2-yl)-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone (CID 118654316) is (5-bromofuran-2-yl)-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone.
What is the SMILES notation for (5-bromofuran-2-yl)-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone?
The canonical SMILES for (5-bromofuran-2-yl)-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone is CC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccc(Br)o2)C[C@@H]1C.
What is the InChIKey of (5-bromofuran-2-yl)-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone?
The InChIKey is AJOHDOPMZQRNMI-SRVKXCTJSA-N. The full InChI is InChI=1S/C17H20BrN3O2/c1-3-11-7-12(6-10(11)2)21-17-13(8-19-9-20-17)16(22)14-4-5-15(18)23-14/h4-5,8-12H,3,6-7H2,1-2H3,(H,19,20,21)/t10-,11-,12-/m0/s1.
What are the key properties of (5-bromofuran-2-yl)-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone?
(5-bromofuran-2-yl)-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone has a molecular weight of 378.27 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromofuran-2-yl)-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone is sourced from PubChem (CID 118654316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).